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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 | -639.395615 |
| Energy at 298.15K | -639.402923 |
| HF Energy | -638.933680 |
| Nuclear repulsion energy | 263.526566 |
| 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' | 3522 | 3281 | 35.10 | |||
| 2 | A' | 3293 | 3068 | 0.59 | |||
| 3 | A' | 3185 | 2967 | 0.02 | |||
| 4 | A' | 1695 | 1579 | 42.07 | |||
| 5 | A' | 1556 | 1450 | 13.55 | |||
| 6 | A' | 1477 | 1376 | 6.65 | |||
| 7 | A' | 1094 | 1019 | 33.66 | |||
| 8 | A' | 946 | 881 | 183.24 | |||
| 9 | A' | 935 | 871 | 34.91 | |||
| 10 | A' | 685 | 638 | 23.51 | |||
| 11 | A' | 643 | 599 | 195.01 | |||
| 12 | A' | 434 | 404 | 19.31 | |||
| 13 | A' | 374 | 349 | 74.09 | |||
| 14 | A' | 269 | 251 | 4.83 | |||
| 15 | A" | 3651 | 3401 | 44.65 | |||
| 16 | A" | 3298 | 3073 | 0.60 | |||
| 17 | A" | 1566 | 1459 | 12.98 | |||
| 18 | A" | 1232 | 1148 | 53.30 | |||
| 19 | A" | 1082 | 1008 | 10.92 | |||
| 20 | A" | 1031 | 960 | 0.99 | |||
| 21 | A" | 332 | 309 | 0.02 | |||
| 22 | A" | 263 | 245 | 11.59 | |||
| 23 | A" | 179 | 166 | 2.29 | |||
| 24 | A" | 155 | 145 | 48.31 |
| A | B | C |
|---|---|---|
| 0.13674 | 0.13314 | 0.13116 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.541 | 1.647 | 0.000 |
| S2 | -0.107 | -0.133 | 0.000 |
| N3 | 1.631 | -0.008 | 0.000 |
| O4 | -0.541 | -0.798 | 1.364 |
| O5 | -0.541 | -0.798 | -1.364 |
| H6 | -1.623 | 1.730 | 0.000 |
| H7 | -0.110 | 2.080 | 0.896 |
| H8 | -0.110 | 2.080 | -0.896 |
| H9 | 2.016 | -0.409 | 0.852 |
| H10 | 2.016 | -0.409 | -0.852 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.8329 | 2.7303 | 2.8004 | 2.8004 | 1.0852 | 1.0846 | 1.0846 | 3.3898 | 3.3898 | S2 | 1.8329 | 1.7419 | 1.5783 | 1.5783 | 2.4022 | 2.3880 | 2.3880 | 2.3040 | 2.3040 | N3 | 2.7303 | 1.7419 | 2.6833 | 2.6833 | 3.6884 | 2.8620 | 2.8620 | 1.0176 | 1.0176 | O4 | 2.8004 | 1.5783 | 2.6833 | 2.7280 | 3.0698 | 2.9478 | 3.6851 | 2.6364 | 3.4059 | O5 | 2.8004 | 1.5783 | 2.6833 | 2.7280 | 3.0698 | 3.6851 | 2.9478 | 3.4059 | 2.6364 | H6 | 1.0852 | 2.4022 | 3.6884 | 3.0698 | 3.0698 | 1.7932 | 1.7932 | 4.3059 | 4.3059 | H7 | 1.0846 | 2.3880 | 2.8620 | 2.9478 | 3.6851 | 1.7932 | 1.7926 | 3.2732 | 3.7107 | H8 | 1.0846 | 2.3880 | 2.8620 | 3.6851 | 2.9478 | 1.7932 | 1.7926 | 3.7107 | 3.2732 | H9 | 3.3898 | 2.3040 | 1.0176 | 2.6364 | 3.4059 | 4.3059 | 3.2732 | 3.7107 | 1.7045 | H10 | 3.3898 | 2.3040 | 1.0176 | 3.4059 | 2.6364 | 4.3059 | 3.7107 | 3.2732 | 1.7045 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 99.562 | C1 | S2 | O4 | 110.134 | |
| C1 | S2 | O5 | 110.134 | S2 | C1 | H6 | 108.060 | |
| S2 | C1 | H7 | 107.064 | S2 | C1 | H8 | 107.064 | |
| S2 | N3 | H9 | 110.447 | S2 | N3 | H10 | 110.447 | |
| N3 | S2 | O4 | 107.736 | N3 | S2 | O5 | 107.736 | |
| O4 | S2 | O5 | 119.590 | H6 | C1 | H7 | 111.470 | |
| H6 | C1 | H8 | 111.470 | H7 | C1 | H8 | 111.449 | |
| H9 | N3 | H10 | 113.748 |