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Table A.4
Harmonic frequencies, mode descriptions and zero-point vibrational energy (in cm−1) calculated at the CCSD(T)-AE/aug-cc-pwCVTZ-DK level of theory. MP2/6-311++G(d, p) harmonic infrared intensities (in km mol−1) are included in parenthesis.
| Isomer | ω1 | ω2 | ω3 | ω4 | ω5 | ω6 | ZPVE | |
|---|---|---|---|---|---|---|---|---|
| OH stretch | In-plane OH wag | PO stretch | PS stretch | Out-of-plane OH wag | OPS scissor | |||
| 1 | cis-HOPS | 3724 (70) | 997 (75) | 856 (283) | 698 (20) | 551 (147) | 311 (21) | 3570 |
| OH stretch | In-plane OH wag | PO stretch | PS stretch | Out-of-plane OH wag | OPS scissor | |||
| 2 | trans-HOPS | 3776 (147) | 1019 (104) | 835 (251) | 711 (11) | 469 (133) | 314 (5) | 3564 |
| SH stretch | PO stretch | In-plane SH wag | PS stretch | Out-of-plane HS wag | OPS scissor | |||
| 3 | trans-HSPO | 2691 (2) | 1235 (97) | 787 (38) | 492 (119) | 370 (8) | 280 (8) | 2928 |
| SH stretch | PO stretch | In-plane SH wag | PS stretch | Out-of-plane HS wag | OPS scissor | |||
| 4 | cis-HSPO | 2681 (4) | 1227 (95) | 706 (13) | 483 (159) | 365 (32) | 294 (10) | 2879 |
| PH stretch | PO stretch | In-plane PH wag | PS stretch | Out-of-plane PH wag | OPS scissor | |||
| 5 | SP(O)H | 2472 (39) | 1298 (133) | 989 (24) | 714 (32) | 559 (0) | 352 (22) | 3193 |
| PH stretch | SO Stretch | In-plane PH wag | PS stretch | Out-of-plane PH wag | OSP scissor | |||
| 6 | trans-HPSO | 2380 (45) | 1133 (39) | 841 (20) | 575 (7) | 526 (0) | 306 (12) | 2882 |
| PH stretch | PO Stretch | PH wag | SO Stretch | OPS scissor | ||||
| 7 | cyc-SOP(H) | 2327 (117) | 967 (20) | 825 (36) | 713 (2) | 564 (6) | 512 (19) | 2955 |
| PH stretch | SO stretch | In-plane PH wag | PS stretch | Out-of-plane PH wag | PSO scissor | |||
| 8 | cis-HPSO | 2378 (26) | 1120 (33) | 775 (30) | 563 (10) | 497 (5) | 312 (19) | 2824 |
| OH stretch | In-plane OH wag | PS stretch | SO stretch | Out-of-plane OH wag | PSO scissor | |||
| 9 | cis-HOSP | 3689 (38) | 1092 (85) | 717 (18) | 635 (322) | 408 (108) | 283 (13) | 3413 |
| OH stretch | In-plane OH wag | PS stretch | SO stretch | OSP scissor | Out-of-plane OH wag | |||
| 10 | trans-HOSP | 3730 (73) | 1089 (40) | 725 (44) | 601 (281) | 298 (30) | 282 (153) | 3363 |
| PH stretch | SO stretch | In-plane PH wag | PO stretch | Out-of-plane PH wag | POS scissor | |||
| 11 | cis-HPOS | 2320 (104) | 984 (206) | 951 (37) | 628 (11) | 468 (3) | 282 (2) | 2817 |
| PH stretch | SO stretch | In-plane PH wag | PO stretch | Out-of-plane PH wag | POS scissor | |||
| 12 | trans-HPOS | 2373 (95) | 1033 (274) | 894 (73) | 644 (9) | 387 (13) | 251 (1) | 2792 |
| SH stretch | SO stretch | In-plane SH wag | SP stretch | Out-of-plane SH wag | PSO scissor | |||
| 13 | HS(O)P | 2529 (38) | 1188 (267) | 1028 (24) | 660 (17) | 422 (23) | 347 (7) | 3086 |
| SH stretch | In-plane SH wag | PO stretch | SO stretch | POS scissor | Out-of-plane SH wag | |||
| 14 | cis-HSOP | 2621 (2) | 985 (35) | 858 (26) | 471 (15) | 290 (1) | 238 (5) | 2733 |
| SH stretch | In-plane SH wag | PO stretch | SO stretch | POS scissor | Out-of-plane SH wag | |||
| 15 | trans-HSOP | 2687 (0) | 991 (18) | 816 (14) | 485 (19) | 234 (5) | 220 (33) | 2717 |
| OH stretch | In-plane OH wag | PO stretch | Out-of-plane OH wag | SO stretch | POS scissor | |||
| 16 | SO(P)H | 3744 (277) | 1103 (28) | 776 (112) | 434 (132) | 416 (3) | 230 (1) | 3353 |
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