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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.253809 |
| Energy at 298.15K | -643.261665 |
| HF Energy | -642.398591 |
| Nuclear repulsion energy | 277.318605 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3593 | 3357 | 42.78 | |||
| 2 | A' | 3283 | 3068 | 0.06 | |||
| 3 | A' | 3161 | 2954 | 0.02 | |||
| 4 | A' | 1635 | 1528 | 48.60 | |||
| 5 | A' | 1516 | 1417 | 5.87 | |||
| 6 | A' | 1423 | 1329 | 15.27 | |||
| 7 | A' | 1184 | 1107 | 180.20 | |||
| 8 | A' | 1033 | 965 | 24.57 | |||
| 9 | A' | 921 | 861 | 124.64 | |||
| 10 | A' | 764 | 714 | 7.45 | |||
| 11 | A' | 703 | 657 | 267.92 | |||
| 12 | A' | 506 | 473 | 43.39 | |||
| 13 | A' | 482 | 450 | 20.43 | |||
| 14 | A' | 300 | 280 | 4.44 | |||
| 15 | A" | 3718 | 3474 | 52.70 | |||
| 16 | A" | 3291 | 3076 | 0.21 | |||
| 17 | A" | 1516 | 1416 | 1.07 | |||
| 18 | A" | 1410 | 1318 | 240.02 | |||
| 19 | A" | 1120 | 1047 | 1.76 | |||
| 20 | A" | 1018 | 951 | 1.12 | |||
| 21 | A" | 405 | 379 | 0.01 | |||
| 22 | A" | 334 | 312 | 4.07 | |||
| 23 | A" | 245 | 229 | 0.68 | |||
| 24 | A" | 164 | 154 | 46.05 |
| A | B | C |
|---|---|---|
| 0.15573 | 0.14610 | 0.14276 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.664 | -0.053 | 0.000 |
| S2 | 0.106 | -0.135 | 0.000 |
| N3 | 0.529 | 1.489 | 0.000 |
| O4 | 0.529 | -0.700 | 1.281 |
| O5 | 0.529 | -0.700 | -1.281 |
| H6 | -2.031 | -1.075 | 0.000 |
| H7 | -1.991 | 0.468 | 0.893 |
| H8 | -1.991 | 0.468 | -0.893 |
| H9 | 1.063 | 1.698 | 0.835 |
| H10 | 1.063 | 1.698 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7724 | 2.6808 | 2.6207 | 2.6207 | 1.0856 | 1.0843 | 1.0843 | 3.3464 | 3.3464 | S2 | 1.7724 | 1.6780 | 1.4622 | 1.4622 | 2.3346 | 2.3580 | 2.3580 | 2.2298 | 2.2298 | N3 | 2.6808 | 1.6780 | 2.5363 | 2.5363 | 3.6227 | 2.8619 | 2.8619 | 1.0131 | 1.0131 | O4 | 2.6207 | 1.4622 | 2.5363 | 2.5612 | 2.8864 | 2.8044 | 3.5270 | 2.4970 | 3.2426 | O5 | 2.6207 | 1.4622 | 2.5363 | 2.5612 | 2.8864 | 3.5270 | 2.8044 | 3.2426 | 2.4970 | H6 | 1.0856 | 2.3346 | 3.6227 | 2.8864 | 2.8864 | 1.7829 | 1.7829 | 4.2373 | 4.2373 | H7 | 1.0843 | 2.3580 | 2.8619 | 2.8044 | 3.5270 | 1.7829 | 1.7862 | 3.2926 | 3.7183 | H8 | 1.0843 | 2.3580 | 2.8619 | 3.5270 | 2.8044 | 1.7829 | 1.7862 | 3.7183 | 3.2926 | H9 | 3.3464 | 2.2298 | 1.0131 | 2.4970 | 3.2426 | 4.2373 | 3.2926 | 3.7183 | 1.6708 | H10 | 3.3464 | 2.2298 | 1.0131 | 3.2426 | 2.4970 | 4.2373 | 3.7183 | 3.2926 | 1.6708 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.932 | C1 | S2 | O4 | 107.850 | |
| C1 | S2 | O5 | 107.850 | S2 | C1 | H6 | 107.081 | |
| S2 | C1 | H7 | 108.872 | S2 | C1 | H8 | 108.872 | |
| S2 | N3 | H9 | 109.410 | S2 | N3 | H10 | 109.410 | |
| N3 | S2 | O4 | 107.543 | N3 | S2 | O5 | 107.543 | |
| O4 | S2 | O5 | 122.280 | H6 | C1 | H7 | 110.500 | |
| H6 | C1 | H8 | 110.500 | H7 | C1 | H8 | 110.909 | |
| H9 | N3 | H10 | 111.092 |