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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 | -835.639997 |
| Energy at 298.15K | |
| HF Energy | -835.210414 |
| Nuclear repulsion energy | 148.044310 |
| 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 | 3171 | 3042 | ||||
| 2 | A | 3157 | 3028 | ||||
| 3 | A | 3067 | 2942 | ||||
| 4 | A | 2646 | 2538 | ||||
| 5 | A | 1521 | 1459 | ||||
| 6 | A | 1501 | 1440 | ||||
| 7 | A | 1414 | 1357 | ||||
| 8 | A | 1019 | 977 | ||||
| 9 | A | 1015 | 974 | ||||
| 10 | A | 913 | 876 | ||||
| 11 | A | 727 | 697 | ||||
| 12 | A | 509 | 489 | ||||
| 13 | A | 314 | 301 | ||||
| 14 | A | 243 | 233 | ||||
| 15 | A | 175 | 168 |
| A | B | C |
|---|---|---|
| 0.54743 | 0.14501 | 0.12011 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.640 | 0.697 | -0.006 |
| S2 | -0.486 | -0.714 | 0.015 |
| S3 | 1.357 | 0.243 | -0.088 |
| H4 | 1.570 | 0.451 | 1.233 |
| H5 | -1.481 | 1.317 | -0.894 |
| H6 | -2.651 | 0.271 | -0.039 |
| H7 | -1.538 | 1.307 | 0.898 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8231 | 3.0326 | 3.4494 | 1.0945 | 1.0974 | 1.0951 | S2 | 1.8231 | 2.0795 | 2.6584 | 2.4372 | 2.3789 | 2.4435 | S3 | 3.0326 | 2.0795 | 1.3540 | 3.1393 | 4.0084 | 3.2382 | H4 | 3.4494 | 2.6584 | 1.3540 | 3.8180 | 4.4117 | 3.2408 | H5 | 1.0945 | 2.4372 | 3.1393 | 3.8180 | 1.7872 | 1.7927 | H6 | 1.0974 | 2.3789 | 4.0084 | 4.4117 | 1.7872 | 1.7860 | H7 | 1.0951 | 2.4435 | 3.2382 | 3.2408 | 1.7927 | 1.7860 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.784 | S2 | C1 | H5 | 110.816 | |
| S2 | C1 | H6 | 106.421 | S2 | C1 | H7 | 111.256 | |
| S2 | S3 | H4 | 99.290 | H5 | C1 | H6 | 109.247 | |
| H5 | C1 | H7 | 109.914 | H6 | C1 | H7 | 109.097 |