Table 5.
Vibrational Assignments of Calculated Frequencies of DFPX Calculated by B3LYP Method with 6-311+G (d, p) basis set.
| DFPX | |||
|---|---|---|---|
| Frequency | IR Intensity | Raman Activity | Assignment of PED (%) |
| 3191 | 0 | 198 | vCH(100) |
| 3189 | 4.08 | 0 | asyvCH(100) |
| 3114 | 0 | 126.37 | asyvCH(21)+vCh(79) |
| 3114 | 28.1 | 0 | asyvCH(21)+vCh(79) |
| 3084 | 23.23 | 0 | asyvCH(100) |
| 3084 | 0 | 182.81 | vCH(100) |
| 3034 | 0 | 512.4 | vCH(79)+vCH(21) |
| 3034 | 46.67 | 0 | asyvCH(79)+asyvCH(21) |
| 1672 | 0 | 47.43 | asyVCC(75) |
| 1621 | 0 | 4.15 | asyvCC(69)+asybCCC(11)+asybCCF(11) |
| 1534 | 168.68 | 0 | vCC(43)+vFC(43)+vCC(43)+bHCC(32) |
| 1505 | 21.97 | 0 | bCCC(10)+bHCH(44)+bHCH(17)+asytHCCC(12) |
| 1487 | 0 | 17.92 | bHCH(55)+asytHCCC(15) |
| 1481 | 15.65 | 0 | bHCH(70)+tHCCC(17) |
| 1481 | 0 | 16 | bHCH(70)+asytHCCC(19) |
| 1430 | 25.24 | 0 | asyvCC(12)+asyvFC(12)+bCCC(29)+asybHCH(23) |
| 1419 | 0 | 28.82 | bHCH(82)+bHCH(11) |
| 1412 | 19.04 | 0 | asybCCC(21)+bHCH(30) |
| 1330 | 2.45 | 0 | vCC(80) |
| 1317 | 0 | 35.64 | vCC(89)+vFC(89) |
| 1255 | 0 | 1.74 | bHCC(74) |
| 1209 | 84.54 | 0 | asyvCC(32)+asyvFC(32)+asybCCC(26) |
| 1178 | 101.46 | 0 | asyvCC(24)+asyvFC(24)+asyvCC(24)+bHCC(52) |
| 1092 | 0 | 2.41 | asyvCC(70)+asyvFC(70) |
| 1064 | 3.73 | 0 | asybHCH(24)+asytHCCC(55) |
| 1056 | 0 | 0.02 | asytHCCC(63)+bHCH(23) |
| 1031 | 0 | 1.43 | asyvCC(11)+asybHCH(13)+tHCCC(35) |
| 1009 | 32.1 | 0 | bHCh(16)+tHCCC(36) |
| 895 | 37.88 | 0 | asytHCCC(76)+asyOUTFCCC(10)+asyOUTCCCC(10) |
| 867 | 0 | 0.05 | tHCCC(79)+tCCCC(11)+OUTCCCC(11)+tCCCC(11) |
| 831 | 40.26 | 0 | vCC(75)+vFC(75) |
| 754 | 0 | 27.16 | vCC(61)+asybCCC(31)+asybCCF(31) |
| 708 | 0 | 0.43 | asytHCCC(13)+tCCCC(74)+OUTCCCC(74)+tCCCC(74)+OUTFCCC(74) |
| 680 | 24.78 | 0 | asyvCC(51)+asyvFC(51)+bCCC(31) |
| 639 | 0.73 | 0 | OUTFCCC(73)+OUTCCCC(73) |
| 585 | 0 | 3.93 | asybCCC(77)+asybCCF(77) |
| 498 | 0 | 14.05 | vCC(34)+bCCC(47)+bCCF(47) |
| 464 | 6.38 | 0 | tCCCC(84)+OUTCCCC(84) |
| 432 | 0 | 3.17 | vCC(12)+vFC(12)+bCCC(68)+bCCC(13)+bCCF(13) |
| 388 | 0 | 2.05 | OUTCCCC(87)+OUTFCCC(87) |
| 338 | 5.6 | 0 | asybCCC(13)+bCCF(75) |
| 269 | 3.16 | 0 | bCCC(78) |
| 265 | 0 | 0.73 | asybCCC(94)+asybCCF(94)+asybCCC(94)+asybCCF(94) |
| 260 | 0 | 2.02 | OUTCCCC(78)+tCCCC(78)+OUTFCCC(78) |
| 178 | 0 | 0 | tCCCC(77)+OUTFCCC(77)+tCCCC(77)+OUTCCCC(77) |
| 119 | 3.56 | 0 | tCCCC(85) |
| 83 | 0 | 0.91 | tHCCC(10)+tHCCC(79) |
| 82 | 0.32 | 0 | tHCCC(80) |