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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -436.858554 |
| Energy at 298.15K | -436.858354 |
| HF Energy | -436.858554 |
| Nuclear repulsion energy | 38.840158 |
| 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' | 3089 | 2991 | 12.41 | |||
| 2 | A' | 1198 | 1160 | 13.40 | |||
| 3 | A' | 838 | 811 | 67.31 |
| A | B | C |
|---|---|---|
| 30.44238 | 0.67658 | 0.66187 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.035 | 1.058 | 0.000 |
| H2 | -0.769 | 1.793 | 0.000 |
| S3 | 0.035 | -0.509 | 0.000 |
| C1 | H2 | S3 | |
|---|---|---|---|
| C1 | 1.0896 | 1.5672 | H2 | 1.0896 | 2.4387 | S3 | 1.5672 | 2.4387 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | S3 | 132.433 |