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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.707014 |
| Energy at 298.15K | -643.714910 |
| HF Energy | -642.556647 |
| Nuclear repulsion energy | 279.894570 |
| 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' | 3564 | 3383 | 45.25 | |||
| 2 | A' | 3222 | 3059 | 0.07 | |||
| 3 | A' | 3123 | 2965 | 0.03 | |||
| 4 | A' | 1593 | 1512 | 39.95 | |||
| 5 | A' | 1481 | 1406 | 5.51 | |||
| 6 | A' | 1362 | 1293 | 21.74 | |||
| 7 | A' | 1194 | 1133 | 156.97 | |||
| 8 | A' | 991 | 941 | 33.35 | |||
| 9 | A' | 902 | 856 | 112.53 | |||
| 10 | A' | 760 | 722 | 12.60 | |||
| 11 | A' | 671 | 637 | 222.29 | |||
| 12 | A' | 512 | 486 | 49.25 | |||
| 13 | A' | 487 | 462 | 12.18 | |||
| 14 | A' | 303 | 287 | 4.11 | |||
| 15 | A" | 3676 | 3490 | 59.61 | |||
| 16 | A" | 3233 | 3069 | 0.00 | |||
| 17 | A" | 1482 | 1407 | 0.00 | |||
| 18 | A" | 1413 | 1342 | 234.03 | |||
| 19 | A" | 1092 | 1037 | 1.29 | |||
| 20 | A" | 975 | 926 | 1.22 | |||
| 21 | A" | 405 | 384 | 0.00 | |||
| 22 | A" | 339 | 322 | 3.13 | |||
| 23 | A" | 250 | 237 | 1.65 | |||
| 24 | A" | 181 | 172 | 34.01 |
| A | B | C |
|---|---|---|
| 0.15900 | 0.14832 | 0.14553 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.654 | -0.054 | 0.000 |
| S2 | 0.107 | -0.133 | 0.000 |
| N3 | 0.525 | 1.476 | 0.000 |
| O4 | 0.525 | -0.694 | 1.264 |
| O5 | 0.525 | -0.694 | -1.264 |
| H6 | -2.007 | -1.078 | 0.000 |
| H7 | -1.976 | 0.463 | 0.893 |
| H8 | -1.976 | 0.463 | -0.893 |
| H9 | 1.051 | 1.688 | 0.835 |
| H10 | 1.051 | 1.688 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7630 | 2.6628 | 2.5990 | 2.5990 | 1.0829 | 1.0813 | 1.0813 | 3.3247 | 3.3247 | S2 | 1.7630 | 1.6625 | 1.4446 | 1.4446 | 2.3154 | 2.3433 | 2.3433 | 2.2147 | 2.2147 | N3 | 2.6628 | 1.6625 | 2.5118 | 2.5118 | 3.5962 | 2.8420 | 2.8420 | 1.0096 | 1.0096 | O4 | 2.5990 | 1.4446 | 2.5118 | 2.5274 | 2.8552 | 2.7802 | 3.4994 | 2.4776 | 3.2185 | O5 | 2.5990 | 1.4446 | 2.5118 | 2.5274 | 2.8552 | 3.4994 | 2.7802 | 3.2185 | 2.4776 | H6 | 1.0829 | 2.3154 | 3.5962 | 2.8552 | 2.8552 | 1.7818 | 1.7818 | 4.2073 | 4.2073 | H7 | 1.0813 | 2.3433 | 2.8420 | 2.7802 | 3.4994 | 1.7818 | 1.7869 | 3.2662 | 3.6948 | H8 | 1.0813 | 2.3433 | 2.8420 | 3.4994 | 2.7802 | 1.7818 | 1.7869 | 3.6948 | 3.2662 | H9 | 3.3247 | 2.2147 | 1.0096 | 2.4776 | 3.2185 | 4.2073 | 3.2662 | 3.6948 | 1.6696 | H10 | 3.3247 | 2.2147 | 1.0096 | 3.2185 | 2.4776 | 4.2073 | 3.6948 | 3.2662 | 1.6696 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.996 | C1 | S2 | O4 | 107.833 | |
| C1 | S2 | O5 | 107.833 | S2 | C1 | H6 | 106.435 | |
| S2 | C1 | H7 | 108.561 | S2 | C1 | H8 | 108.561 | |
| S2 | N3 | H9 | 109.528 | S2 | N3 | H10 | 109.528 | |
| N3 | S2 | O4 | 107.676 | N3 | S2 | O5 | 107.676 | |
| O4 | S2 | O5 | 122.036 | H6 | C1 | H7 | 110.834 | |
| H6 | C1 | H8 | 110.834 | H7 | C1 | H8 | 111.436 | |
| H9 | N3 | H10 | 111.560 |