Table 1.
Experimental and calculated values of wavenumber for the selected vibrations of HDZPA.
| Assignment (% PED) | Vibrational frequency (cm−1) |
||
|---|---|---|---|
| Experimental | Theoretical |
||
| Unscaled | Scaled | ||
| ν O – H (98) | 3621 (ν O – H) | 3788 | 3641 |
| ν N – H (100) | 3315 (ν N – H) | 3425 | 3293 |
| ν C – HAr (96) | 3250 (C – HAr) | 3353 | 3223 |
| νs C – HAlph (97), β H—C-H (96) | 2998 (νs C – HAlph) | 3142 | 3020 |
| νs C – HAlph (94), β HCN (24) | 2980 (νs C – HAlph) | 3117 | 2996 |
| νas C – HAlph (84), β HCC (29), ρ CCHC (45), ρout CCCH (57) | 2884 (νas C – HAlph) | 3108 | 2988 |
| ν C = C (42), ν P – OH (40), β CCH (22), ρ CCHC (14) | 1611 (ν P – OH) | 1674 | 1609 |
| γ C—H (25), β HCN (20), ρ OPHC (18) | 1411 (γ C—H) | 1459 | 1402 |
| α C—H (34), β HCN (16), β HCH (12) | 1378 (α C—H) | 1393 | 1342 |
| ω C—H (39), β HCH (10), ρ HCHP (13) | 1351 (ω C—H) | 1382 | 1328 |
| ν N – CAr (52), α C—H (31), β CCH (13), β CCN (18), β HCH (22), ρout CCCH (11) | 1269 (ν N – CAr) | 1283 | 1234 |
| ν P = O (33), γ C—H (28), γ PCH (34) | 1202 (ν P = O) | 1242 | 1194 |
| ν N – N (22), γ C—H (14), γ PCH (31), ω C—H (24) | 1168 (ν N – N) | 1186 | 1140 |
| ω C—H (24), β HCP (32), β HCH (25), ρ HCNC (16), ρ OPCN (19) | 1084 (ω C—H) | 1125 | 1081 |
| γ C—H (35), δ C—H (10), β C—N (12), ρ P-O (43) | 1041 (ρ P-O) | 1066 | 1024 |
| ν N – CAlph (34), β HCC (23), β CCC (28), ρ CCHC (10) | 1020 (ν N – CAlph) | 1052 | 1011 |
| δ C—H (41), γ C-P (27), β HCC (13), β OPC (12), β HOP (11), ρ OPCN (10) | 748 (γ C-P) | 772 | 742 |
| δ C—H (17), ν C-P (24), β HOP (26), β HCH (32), ρ OPC (14) | 684 (ν C-P) | 714 | 686 |
ν: stretching, γ: rocking, α: scissoring, δ: twisting, ω: wagging, β: in plane bending, ρ: torsion, ρout : out plane bending, s: symmetric, as: asymmetric.