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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 | -643.482445 |
| Energy at 298.15K | -643.490278 |
| HF Energy | -642.494205 |
| Nuclear repulsion energy | 276.060340 |
| 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' | 3549 | 3382 | 40.71 | |||
| 2 | A' | 3238 | 3085 | 0.02 | |||
| 3 | A' | 3118 | 2970 | 0.16 | |||
| 4 | A' | 1598 | 1522 | 45.19 | |||
| 5 | A' | 1476 | 1406 | 5.91 | |||
| 6 | A' | 1389 | 1323 | 12.32 | |||
| 7 | A' | 1150 | 1095 | 188.77 | |||
| 8 | A' | 1008 | 961 | 20.69 | |||
| 9 | A' | 891 | 849 | 114.70 | |||
| 10 | A' | 739 | 704 | 15.91 | |||
| 11 | A' | 709 | 676 | 236.76 | |||
| 12 | A' | 498 | 474 | 50.96 | |||
| 13 | A' | 464 | 442 | 13.88 | |||
| 14 | A' | 295 | 281 | 4.67 | |||
| 15 | A" | 3668 | 3494 | 51.01 | |||
| 16 | A" | 3247 | 3094 | 0.06 | |||
| 17 | A" | 1478 | 1408 | 0.93 | |||
| 18 | A" | 1367 | 1302 | 276.05 | |||
| 19 | A" | 1098 | 1046 | 3.31 | |||
| 20 | A" | 997 | 949 | 0.61 | |||
| 21 | A" | 402 | 383 | 0.27 | |||
| 22 | A" | 335 | 319 | 2.79 | |||
| 23 | A" | 238 | 227 | 3.10 | |||
| 24 | A" | 180 | 171 | 42.05 |
| A | B | C |
|---|---|---|
| 0.15449 | 0.14447 | 0.14123 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.678 | -0.053 | 0.000 |
| S2 | 0.106 | -0.138 | 0.000 |
| N3 | 0.533 | 1.496 | 0.000 |
| O4 | 0.533 | -0.701 | 1.286 |
| O5 | 0.533 | -0.701 | -1.286 |
| H6 | -2.037 | -1.079 | 0.000 |
| H7 | -1.997 | 0.469 | 0.896 |
| H8 | -1.997 | 0.469 | -0.896 |
| H9 | 1.066 | 1.706 | 0.836 |
| H10 | 1.066 | 1.706 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7865 | 2.7007 | 2.6389 | 2.6389 | 1.0866 | 1.0852 | 1.0852 | 3.3656 | 3.3656 | S2 | 1.7865 | 1.6894 | 1.4670 | 1.4670 | 2.3405 | 2.3652 | 2.3652 | 2.2409 | 2.2409 | N3 | 2.7007 | 1.6894 | 2.5456 | 2.5456 | 3.6386 | 2.8742 | 2.8742 | 1.0133 | 1.0133 | O4 | 2.6389 | 1.4670 | 2.5456 | 2.5711 | 2.8987 | 2.8146 | 3.5399 | 2.5058 | 3.2525 | O5 | 2.6389 | 1.4670 | 2.5456 | 2.5711 | 2.8987 | 3.5399 | 2.8146 | 3.2525 | 2.5058 | H6 | 1.0866 | 2.3405 | 3.6386 | 2.8987 | 2.8987 | 1.7892 | 1.7892 | 4.2527 | 4.2527 | H7 | 1.0852 | 2.3652 | 2.8742 | 2.8146 | 3.5399 | 1.7892 | 1.7926 | 3.3039 | 3.7301 | H8 | 1.0852 | 2.3652 | 2.8742 | 3.5399 | 2.8146 | 1.7892 | 1.7926 | 3.7301 | 3.3039 | H9 | 3.3656 | 2.2409 | 1.0133 | 2.5058 | 3.2525 | 4.2527 | 3.3039 | 3.7301 | 1.6722 | H10 | 3.3656 | 2.2409 | 1.0133 | 3.2525 | 2.5058 | 4.2527 | 3.7301 | 3.3039 | 1.6722 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.934 | C1 | S2 | O4 | 108.008 | |
| C1 | S2 | O5 | 108.008 | S2 | C1 | H6 | 106.549 | |
| S2 | C1 | H7 | 108.418 | S2 | C1 | H8 | 108.418 | |
| S2 | N3 | H9 | 109.465 | S2 | N3 | H10 | 109.465 | |
| N3 | S2 | O4 | 107.304 | N3 | S2 | O5 | 107.304 | |
| O4 | S2 | O5 | 122.412 | H6 | C1 | H7 | 110.950 | |
| H6 | C1 | H8 | 110.950 | H7 | C1 | H8 | 111.371 | |
| H9 | N3 | H10 | 111.197 |