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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -77.635718 |
| Energy at 298.15K | -77.637252 |
| HF Energy | -77.386554 |
| Nuclear repulsion energy | 28.383886 |
| 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' | 3343 | 3343 | ||||
| 2 | A' | 3303 | 3303 | ||||
| 3 | A' | 3195 | 3195 | ||||
| 4 | A' | 1680 | 1680 | ||||
| 5 | A' | 1442 | 1442 | ||||
| 6 | A' | 1115 | 1115 | ||||
| 7 | A' | 763 | 763 | ||||
| 8 | A" | 945 | 945 | ||||
| 9 | A" | 831 | 831 |
| A | B | C |
|---|---|---|
| 7.75559 | 1.08432 | 0.95132 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.726 | 0.000 |
| C2 | 0.051 | -0.590 | 0.000 |
| H3 | -0.702 | 1.498 | 0.000 |
| H4 | -0.876 | -1.157 | 0.000 |
| H5 | 0.970 | -1.160 | 0.000 |
| C1 | C2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3165 | 1.0776 | 2.0991 | 2.0986 | C2 | 1.3165 | 2.2196 | 1.0863 | 1.0819 | H3 | 1.0776 | 2.2196 | 2.6610 | 3.1402 | H4 | 2.0991 | 1.0863 | 2.6610 | 1.8461 | H5 | 2.0986 | 1.0819 | 3.1402 | 1.8461 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 121.465 | C1 | C2 | H5 | 121.790 | |
| C2 | C1 | H3 | 135.737 | H4 | C2 | H5 | 116.745 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.133 | |||
| 2 | C | -0.301 | |||
| 3 | H | 0.153 | |||
| 4 | H | 0.137 | |||
| 5 | H | 0.144 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 20.299 |
|---|---|
| (<r2>)1/2 | 4.505 |