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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 | -835.918914 |
| Energy at 298.15K | |
| HF Energy | -835.312701 |
| Nuclear repulsion energy | 149.191593 |
| 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 | 3151 | 3151 | ||||
| 2 | A | 3137 | 3137 | ||||
| 3 | A | 3043 | 3043 | ||||
| 4 | A | 2672 | 2672 | ||||
| 5 | A | 1484 | 1484 | ||||
| 6 | A | 1464 | 1464 | ||||
| 7 | A | 1346 | 1346 | ||||
| 8 | A | 976 | 976 | ||||
| 9 | A | 972 | 972 | ||||
| 10 | A | 887 | 887 | ||||
| 11 | A | 716 | 716 | ||||
| 12 | A | 519 | 519 | ||||
| 13 | A | 325 | 325 | ||||
| 14 | A | 240 | 240 | ||||
| 15 | A | 175 | 175 |
| A | B | C |
|---|---|---|
| 0.55555 | 0.14727 | 0.12200 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.633 | 0.690 | -0.006 |
| S2 | -0.477 | -0.709 | 0.015 |
| S3 | 1.346 | 0.244 | -0.087 |
| H4 | 1.541 | 0.443 | 1.227 |
| H5 | -1.479 | 1.299 | -0.895 |
| H6 | -2.636 | 0.258 | -0.029 |
| H7 | -1.522 | 1.298 | 0.892 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8149 | 3.0133 | 3.4138 | 1.0887 | 1.0922 | 1.0893 | S2 | 1.8149 | 2.0595 | 2.6207 | 2.4216 | 2.3656 | 2.4263 | S3 | 3.0133 | 2.0595 | 1.3430 | 3.1222 | 3.9821 | 3.2084 | H4 | 3.4138 | 2.6207 | 1.3430 | 3.7890 | 4.3653 | 3.1977 | H5 | 1.0887 | 2.4216 | 3.1222 | 3.7890 | 1.7809 | 1.7871 | H6 | 1.0922 | 2.3656 | 3.9821 | 4.3653 | 1.7809 | 1.7802 | H7 | 1.0893 | 2.4263 | 3.2084 | 3.1977 | 1.7871 | 1.7802 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.927 | S2 | C1 | H5 | 110.512 | |
| S2 | C1 | H6 | 106.246 | S2 | C1 | H7 | 110.838 | |
| S2 | S3 | H4 | 98.558 | H5 | C1 | H6 | 109.491 | |
| H5 | C1 | H7 | 110.277 | H6 | C1 | H7 | 109.385 |