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. Author manuscript; available in PMC: 2015 Oct 21.
Published in final edited form as: Phys Chem Chem Phys. 2014 Feb 17;16(21):10112–10128. doi: 10.1039/c3cp54724h

Table 1.

Experimental, harmonic and anharmonic vibrational frequencies (cm−1) for uracil molecule. Mean absolute error (MAE), maximum positive (MAX) and negative (MIN) deviations with respect to CCSD(T) for harmonic frequencies, and with respect to experiment for anharmonic GVPT2 values (in bold).

Exp. Calculated
Ar matrixa B3LYP B3LYP-D3 B3LYP-DCP M06-2X ωB97XD B2PLYP/B3LYP CCSD(T)/B3LYPb Assignmentc
Mode harm anharm harm anharm harm anharm harm anharm harm anharm harm anharm harm anharm
1 3482 3639 3473 3639 3473 3643 3475 3671 3511 3691 3589 3650 3494 3653 3472 νN1H
2 3433 3594 3427 3595 3430 3598 3429 3623 3437 3647 3545 3602 3442 3602 3430 νN3H
3 3130 3246 3111 3246 3109 3293 3162 3280 3120 3270 3064 3266 3134 3253 3113 νC5H
4 3205 3062 3203 3060 3252 3118 3233 3197 3229 3060 3225 3090 3218 3062 νC6H
5 1762 1798 1771 1799 1770 1832 1801 1855 1814 1845 1822 1789 1752 1790 1771 νC2=O
6 1733 1764 1749 1765 1749 1801 1773 1828 1796 1814 1802 1754 1734 1762 1747 νC4=O
7 1644 1673 1640 1672 1638 1728 1694 1714 1674 1710 1679 1673 1643 1678 1640 νC5=C6
8 1473 1499 1463 1500 1463 1535 1492 1523 1491 1527 1484 1503 1464 1505 1455 ν ring, δN1H
9 1401 1417 1386 1417 1386 1430 1396 1433 1409 1437 1409 1423 1406 1427 1390 δN3H + δCH
10 1389 1403 1372 1405 1371 1450 1418 1420 1385 1427 1405 1411 1384 1414 1367 ν ring, δN1H, δN3H
11 1359 1381 1349 1383 1350 1401 1362 1394 1365 1402 1378 1388 1365 1394 1349 ν ring, δN3H, δCH
12 1219 1227 1202 1230 1204 1225 1203 1238 1210 1250 1217 1235 1229 1248 1204 ν ring, δNH, δCH
13 1186 1195 1167 1199 1165 1277 1242 1208 1191 1220 1208 1204 1184 1205 1167 ν ring, δNH, δCH
14 1076 1085 1064 1087 1062 1109 1091 1095 1090 1103 1080 1091 1065 1084 1064 ν ring, δCH, δN1H
15 987 992 977 991 976 1005 979 997 982 1002 990 996 984 995 978 δ ring
16 963 964 942 968 946 994 973 982 962 983 968 984 951 968 947 ν ring, δN3H, δCH
17 958 973 949 972 948 1005 981 994 973 991 978 969 959 973 946 γCH
18 806 822 803 822 803 845 830 833 827 832 818 826 796 814 803 γC4=O, γCH
19 757 769 746 769 745 792 778 784 768 782 766 771 750 773 753 γC2=O
20 759 770 753 769 752 794 780 783 769 782 765 768 753 765 748 ring breathing
21 718 731 713 731 712 745 732 739 741 740 726 736 716 728 714 γCH
22 662 689 643 687 641 699 679 685 766 689 658 688 666 670 659 γN3H
23 562 571 530 569 528 581 577 567 597 570 550 570 556 559 558 γN1H
24 551 559 550 561 560 572 563 567 559 567 568 559 550 545 549 δ ring
25 537 542 535 542 535 555 548 547 542 551 543 541 531 541 534 δC=O
26 516 521 515 523 516 531 525 523 515 526 523 520 510 517 515 δ ring
27 391 387 387 389 387 396 395 399 403 402 398 401 397 388 395 δC=O, δ ring
28 411 401 391 400 390 411 407 395 395 394 395 386 374 387 387 torsion
29 185 170 163 170 162 170 168 168 163 168 161 167 154 159 165 torsion
30 155 147 154 146 153 152 154 151 154 151 149 128 140 147 torsion
MAE 8 12 8 12 25 19 17 19 18 24 7 8 10
MIN −21 −32 −18 −34 −24 −17 −10 −22 2 −66 −13 −37 −24
MAX 18 16 16 16 72 56 67 104 55 112 18 12 14
a

From Ref.145,157,158.

b

Best estimated harmonic frequencies evaluated by composite scheme at CCSD(T)/CBS(T,Q+aug)+CV level from Ref.32.

c

Abbreviations: ν = stretching; δ = in-plane bending; γ = out-of-plane bending; τ = torsional; sciss = scissoring; rock = rocking; wagg = wagging; asym = asymmetric; sym = symmetric.