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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 | -639.807547 |
| Energy at 298.15K | -639.815432 |
| HF Energy | -639.221174 |
| Nuclear repulsion energy | 279.122899 |
| 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' | 3550 | 3550 | 44.36 | |||
| 2 | A' | 3182 | 3182 | 2.04 | |||
| 3 | A' | 3102 | 3102 | 0.49 | |||
| 4 | A' | 1699 | 1699 | 68.00 | |||
| 5 | A' | 1557 | 1557 | 7.20 | |||
| 6 | A' | 1480 | 1480 | 22.10 | |||
| 7 | A' | 1222 | 1222 | 198.75 | |||
| 8 | A' | 1070 | 1070 | 39.71 | |||
| 9 | A' | 958 | 958 | 211.30 | |||
| 10 | A' | 791 | 791 | 53.62 | |||
| 11 | A' | 549 | 549 | 127.12 | |||
| 12 | A' | 508 | 508 | 37.02 | |||
| 13 | A' | 439 | 439 | 236.69 | |||
| 14 | A' | 320 | 320 | 0.47 | |||
| 15 | A" | 3675 | 3675 | 49.75 | |||
| 16 | A" | 3192 | 3192 | 2.81 | |||
| 17 | A" | 1560 | 1560 | 2.17 | |||
| 18 | A" | 1467 | 1467 | 248.34 | |||
| 19 | A" | 1114 | 1114 | 2.30 | |||
| 20 | A" | 1044 | 1044 | 0.04 | |||
| 21 | A" | 442 | 442 | 0.21 | |||
| 22 | A" | 352 | 352 | 3.11 | |||
| 23 | A" | 253 | 253 | 0.00 | |||
| 24 | A" | 179 | 179 | 16.73 |
| A | B | C |
|---|---|---|
| 0.15753 | 0.14744 | 0.14541 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.654 | -0.057 | 0.000 |
| S2 | 0.115 | -0.134 | 0.000 |
| N3 | 0.536 | 1.452 | 0.000 |
| O4 | 0.536 | -0.701 | 1.265 |
| O5 | 0.536 | -0.701 | -1.265 |
| H6 | -2.047 | -1.078 | 0.000 |
| H7 | -1.997 | 0.467 | 0.895 |
| H8 | -1.997 | 0.467 | -0.895 |
| H9 | 0.892 | 1.841 | 0.866 |
| H10 | 0.892 | 1.841 | -0.866 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7705 | 2.6595 | 2.6097 | 2.6097 | 1.0939 | 1.0924 | 1.0924 | 3.2918 | 3.2918 | S2 | 1.7705 | 1.6407 | 1.4489 | 1.4489 | 2.3592 | 2.3715 | 2.3715 | 2.2922 | 2.2922 | N3 | 2.6595 | 1.6407 | 2.4975 | 2.4975 | 3.6156 | 2.8618 | 2.8618 | 1.0139 | 1.0139 | O4 | 2.6097 | 1.4489 | 2.4975 | 2.5297 | 2.9006 | 2.8142 | 3.5281 | 2.5983 | 3.3365 | O5 | 2.6097 | 1.4489 | 2.4975 | 2.5297 | 2.9006 | 3.5281 | 2.8142 | 3.3365 | 2.5983 | H6 | 1.0939 | 2.3592 | 3.6156 | 2.9006 | 2.9006 | 1.7859 | 1.7859 | 4.2321 | 4.2321 | H7 | 1.0924 | 2.3715 | 2.8618 | 2.8142 | 3.5281 | 1.7859 | 1.7897 | 3.2000 | 3.6523 | H8 | 1.0924 | 2.3715 | 2.8618 | 3.5281 | 2.8142 | 1.7859 | 1.7897 | 3.6523 | 3.2000 | H9 | 3.2918 | 2.2922 | 1.0139 | 2.5983 | 3.3365 | 4.2321 | 3.2000 | 3.6523 | 1.7317 | H10 | 3.2918 | 2.2922 | 1.0139 | 3.3365 | 2.5983 | 4.2321 | 3.6523 | 3.2000 | 1.7317 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.389 | C1 | S2 | O4 | 107.891 | |
| C1 | S2 | O5 | 107.891 | S2 | C1 | H6 | 108.586 | |
| S2 | C1 | H7 | 109.570 | S2 | C1 | H8 | 109.570 | |
| S2 | N3 | H9 | 117.458 | S2 | N3 | H10 | 117.458 | |
| N3 | S2 | O4 | 107.708 | N3 | S2 | O5 | 107.708 | |
| O4 | S2 | O5 | 121.609 | H6 | C1 | H7 | 109.545 | |
| H6 | C1 | H8 | 109.545 | H7 | C1 | H8 | 110.002 | |
| H9 | N3 | H10 | 117.293 |