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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -836.009745 |
| Energy at 298.15K | |
| HF Energy | -835.272967 |
| Nuclear repulsion energy | 148.189659 |
| 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 | 3162 | 3041 | ||||
| 2 | A | 3152 | 3030 | ||||
| 3 | A | 3060 | 2942 | ||||
| 4 | A | 2723 | 2619 | ||||
| 5 | A | 1478 | 1421 | ||||
| 6 | A | 1459 | 1403 | ||||
| 7 | A | 1398 | 1344 | ||||
| 8 | A | 1007 | 968 | ||||
| 9 | A | 998 | 959 | ||||
| 10 | A | 890 | 856 | ||||
| 11 | A | 731 | 703 | ||||
| 12 | A | 492 | 473 | ||||
| 13 | A | 307 | 295 | ||||
| 14 | A | 244 | 235 | ||||
| 15 | A | 197 | 189 |
| A | B | C |
|---|---|---|
| 0.54053 | 0.14632 | 0.12061 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.616 | 0.710 | -0.006 |
| S2 | -0.498 | -0.718 | 0.014 |
| S3 | 1.356 | 0.240 | -0.087 |
| H4 | 1.546 | 0.437 | 1.227 |
| H5 | -1.449 | 1.326 | -0.893 |
| H6 | -2.635 | 0.309 | -0.034 |
| H7 | -1.497 | 1.321 | 0.893 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8143 | 3.0104 | 3.4047 | 1.0929 | 1.0959 | 1.0935 | S2 | 1.8143 | 2.0895 | 2.6424 | 2.4301 | 2.3721 | 2.4354 | S3 | 3.0104 | 2.0895 | 1.3416 | 3.1139 | 3.9927 | 3.2049 | H4 | 3.4047 | 2.6424 | 1.3416 | 3.7750 | 4.3691 | 3.1863 | H5 | 1.0929 | 2.4301 | 3.1139 | 3.7750 | 1.7836 | 1.7873 | H6 | 1.0959 | 2.3721 | 3.9927 | 4.3691 | 1.7836 | 1.7832 | H7 | 1.0935 | 2.4354 | 3.2049 | 3.1863 | 1.7873 | 1.7832 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 100.676 | S2 | C1 | H5 | 110.964 | |
| S2 | C1 | H6 | 106.575 | S2 | C1 | H7 | 111.333 | |
| S2 | S3 | H4 | 98.371 | H5 | C1 | H6 | 109.149 | |
| H5 | C1 | H7 | 109.662 | H6 | C1 | H7 | 109.075 |