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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 | -77.642189 |
| Energy at 298.15K | -77.643713 |
| HF Energy | -77.391117 |
| Nuclear repulsion energy | 28.345013 |
| 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' | 3338 | 3338 | ||||
| 2 | A' | 3296 | 3296 | ||||
| 3 | A' | 3185 | 3185 | ||||
| 4 | A' | 1665 | 1665 | ||||
| 5 | A' | 1434 | 1434 | ||||
| 6 | A' | 1104 | 1104 | ||||
| 7 | A' | 757 | 757 | ||||
| 8 | A" | 936 | 936 | ||||
| 9 | A" | 814 | 814 |
| A | B | C |
|---|---|---|
| 7.75066 | 1.08055 | 0.94834 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.727 | 0.000 |
| C2 | 0.051 | -0.592 | 0.000 |
| H3 | -0.698 | 1.503 | 0.000 |
| H4 | -0.879 | -1.156 | 0.000 |
| H5 | 0.971 | -1.161 | 0.000 |
| C1 | C2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3191 | 1.0780 | 2.1001 | 2.1009 | C2 | 1.3191 | 2.2247 | 1.0872 | 1.0822 | H3 | 1.0780 | 2.2247 | 2.6654 | 3.1439 | H4 | 2.1001 | 1.0872 | 2.6654 | 1.8495 | H5 | 2.1009 | 1.0822 | 3.1439 | 1.8495 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 121.261 | C1 | C2 | H5 | 121.756 | |
| C2 | C1 | H3 | 136.038 | H4 | C2 | H5 | 116.983 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.179 | |||
| 2 | C | -0.291 | |||
| 3 | H | 0.164 | |||
| 4 | H | 0.149 | |||
| 5 | H | 0.158 |
| 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> | 20.627 |
|---|---|
| (<r2>)1/2 | 4.542 |