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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 | -643.277930 |
| Energy at 298.15K | -643.285788 |
| HF Energy | -642.406460 |
| Nuclear repulsion energy | 276.780950 |
| 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' | 3580 | 3363 | 43.82 | |||
| 2 | A' | 3276 | 3077 | 0.06 | |||
| 3 | A' | 3151 | 2960 | 0.17 | |||
| 4 | A' | 1630 | 1530 | 49.41 | |||
| 5 | A' | 1502 | 1411 | 6.17 | |||
| 6 | A' | 1412 | 1326 | 12.05 | |||
| 7 | A' | 1160 | 1089 | 194.00 | |||
| 8 | A' | 1027 | 965 | 20.54 | |||
| 9 | A' | 905 | 850 | 124.26 | |||
| 10 | A' | 754 | 708 | 4.40 | |||
| 11 | A' | 695 | 653 | 252.01 | |||
| 12 | A' | 501 | 470 | 44.00 | |||
| 13 | A' | 471 | 443 | 16.05 | |||
| 14 | A' | 297 | 279 | 4.08 | |||
| 15 | A" | 3706 | 3481 | 63.23 | |||
| 16 | A" | 3284 | 3084 | 0.00 | |||
| 17 | A" | 1505 | 1413 | 2.30 | |||
| 18 | A" | 1370 | 1287 | 296.91 | |||
| 19 | A" | 1110 | 1042 | 3.17 | |||
| 20 | A" | 1013 | 951 | 0.79 | |||
| 21 | A" | 401 | 376 | 0.13 | |||
| 22 | A" | 335 | 315 | 3.87 | |||
| 23 | A" | 254 | 238 | 0.75 | |||
| 24 | A" | 178 | 167 | 42.54 |
| A | B | C |
|---|---|---|
| 0.15519 | 0.14572 | 0.14202 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.667 | -0.058 | 0.000 |
| S2 | 0.106 | -0.135 | 0.000 |
| N3 | 0.530 | 1.490 | 0.000 |
| O4 | 0.530 | -0.700 | 1.285 |
| O5 | 0.530 | -0.700 | -1.285 |
| H6 | -2.025 | -1.084 | 0.000 |
| H7 | -1.991 | 0.462 | 0.895 |
| H8 | -1.991 | 0.462 | -0.895 |
| H9 | 1.054 | 1.718 | 0.838 |
| H10 | 1.054 | 1.718 | -0.838 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7750 | 2.6880 | 2.6250 | 2.6250 | 1.0862 | 1.0850 | 1.0850 | 3.3558 | 3.3558 | S2 | 1.7750 | 1.6790 | 1.4662 | 1.4662 | 2.3332 | 2.3573 | 2.3573 | 2.2433 | 2.2433 | N3 | 2.6880 | 1.6790 | 2.5388 | 2.5388 | 3.6269 | 2.8663 | 2.8663 | 1.0143 | 1.0143 | O4 | 2.6250 | 1.4662 | 2.5388 | 2.5692 | 2.8859 | 2.8036 | 3.5299 | 2.5138 | 3.2598 | O5 | 2.6250 | 1.4662 | 2.5388 | 2.5692 | 2.8859 | 3.5299 | 2.8036 | 3.2598 | 2.5138 | H6 | 1.0862 | 2.3332 | 3.6269 | 2.8859 | 2.8859 | 1.7867 | 1.7867 | 4.2466 | 4.2466 | H7 | 1.0850 | 2.3573 | 2.8663 | 2.8036 | 3.5299 | 1.7867 | 1.7904 | 3.2945 | 3.7222 | H8 | 1.0850 | 2.3573 | 2.8663 | 3.5299 | 2.8036 | 1.7867 | 1.7904 | 3.7222 | 3.2945 | H9 | 3.3558 | 2.2433 | 1.0143 | 2.5138 | 3.2598 | 4.2466 | 3.2945 | 3.7222 | 1.6764 | H10 | 3.3558 | 2.2433 | 1.0143 | 3.2598 | 2.5138 | 4.2466 | 3.7222 | 3.2945 | 1.6764 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.163 | C1 | S2 | O4 | 107.793 | |
| C1 | S2 | O5 | 107.793 | S2 | C1 | H6 | 106.785 | |
| S2 | C1 | H7 | 108.606 | S2 | C1 | H8 | 108.606 | |
| S2 | N3 | H9 | 110.354 | S2 | N3 | H10 | 110.354 | |
| N3 | S2 | O4 | 107.457 | N3 | S2 | O5 | 107.457 | |
| O4 | S2 | O5 | 122.368 | H6 | C1 | H7 | 110.752 | |
| H6 | C1 | H8 | 110.752 | H7 | C1 | H8 | 111.191 | |
| H9 | N3 | H10 | 111.453 |