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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 | -643.393837 |
| Energy at 298.15K | -643.401416 |
| HF Energy | -642.434983 |
| Nuclear repulsion energy | 272.135929 |
| 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' | 3457 | 3327 | ||||
| 2 | A' | 3170 | 3051 | ||||
| 3 | A' | 3052 | 2938 | ||||
| 4 | A' | 1569 | 1510 | ||||
| 5 | A' | 1430 | 1377 | ||||
| 6 | A' | 1318 | 1268 | ||||
| 7 | A' | 1071 | 1031 | ||||
| 8 | A' | 967 | 931 | ||||
| 9 | A' | 903 | 870 | ||||
| 10 | A' | 736 | 709 | ||||
| 11 | A' | 680 | 655 | ||||
| 12 | A' | 468 | 450 | ||||
| 13 | A' | 439 | 422 | ||||
| 14 | A' | 279 | 268 | ||||
| 15 | A" | 3565 | 3431 | ||||
| 16 | A" | 3178 | 3059 | ||||
| 17 | A" | 1431 | 1377 | ||||
| 18 | A" | 1271 | 1223 | ||||
| 19 | A" | 1100 | 1058 | ||||
| 20 | A" | 952 | 917 | ||||
| 21 | A" | 366 | 353 | ||||
| 22 | A" | 310 | 298 | ||||
| 23 | A" | 202 | 194 | ||||
| 24 | A" | 160 | 154 |
| A | B | C |
|---|---|---|
| 0.14938 | 0.14069 | 0.13796 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.695 | -0.042 | 0.000 |
| S2 | 0.104 | -0.138 | 0.000 |
| N3 | 0.537 | 1.528 | 0.000 |
| O4 | 0.537 | -0.718 | 1.306 |
| O5 | 0.537 | -0.718 | -1.306 |
| H6 | -2.054 | -1.084 | 0.000 |
| H7 | -2.004 | 0.491 | 0.912 |
| H8 | -2.004 | 0.491 | -0.912 |
| H9 | 1.111 | 1.680 | 0.835 |
| H10 | 1.111 | 1.680 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.8012 | 2.7286 | 2.6725 | 2.6725 | 1.1020 | 1.1007 | 1.1007 | 3.3969 | 3.3969 | S2 | 1.8012 | 1.7214 | 1.4928 | 1.4928 | 2.3559 | 2.3810 | 2.3810 | 2.2405 | 2.2405 | N3 | 2.7286 | 1.7214 | 2.5978 | 2.5978 | 3.6788 | 2.8916 | 2.8916 | 1.0253 | 1.0253 | O4 | 2.6725 | 1.4928 | 2.5978 | 2.6112 | 2.9242 | 2.8411 | 3.5826 | 2.5106 | 3.2659 | O5 | 2.6725 | 1.4928 | 2.5978 | 2.6112 | 2.9242 | 3.5826 | 2.8411 | 3.2659 | 2.5106 | H6 | 1.1020 | 2.3559 | 3.6788 | 2.9242 | 2.9242 | 1.8208 | 1.8208 | 4.2846 | 4.2846 | H7 | 1.1007 | 2.3810 | 2.8916 | 2.8411 | 3.5826 | 1.8208 | 1.8241 | 3.3351 | 3.7644 | H8 | 1.1007 | 2.3810 | 2.8916 | 3.5826 | 2.8411 | 1.8208 | 1.8241 | 3.7644 | 3.3351 | H9 | 3.3969 | 2.2405 | 1.0253 | 2.5106 | 3.2659 | 4.2846 | 3.3351 | 3.7644 | 1.6709 | H10 | 3.3969 | 2.2405 | 1.0253 | 3.2659 | 2.5106 | 4.2846 | 3.7644 | 3.3351 | 1.6709 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.516 | C1 | S2 | O4 | 108.086 | |
| C1 | S2 | O5 | 108.086 | S2 | C1 | H6 | 105.963 | |
| S2 | C1 | H7 | 107.819 | S2 | C1 | H8 | 107.819 | |
| S2 | N3 | H9 | 106.551 | S2 | N3 | H10 | 106.551 | |
| N3 | S2 | O4 | 107.636 | N3 | S2 | O5 | 107.636 | |
| O4 | S2 | O5 | 121.992 | H6 | C1 | H7 | 111.504 | |
| H6 | C1 | H8 | 111.504 | H7 | C1 | H8 | 111.911 | |
| H9 | N3 | H10 | 109.149 |