| |
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 | -5183.982643 |
| Energy at 298.15K | |
| HF Energy | -5183.241963 |
| Nuclear repulsion energy | 338.738477 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3234 | 3234 | |||||
| A' | 639 | 639 | |||||
| A' | 436 | 436 | |||||
| A' | 187 | 187 | |||||
| A" | 1196 | 1196 | |||||
| A" | 802 | 802 |
| A | B | C |
|---|---|---|
| 1.28115 | 0.04124 | 0.03999 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.006 | 0.830 | 0.000 |
| H2 | -0.471 | 1.797 | 0.000 |
| Br3 | 0.006 | -0.097 | 1.609 |
| Br4 | 0.006 | -0.097 | -1.609 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0789 | 1.8567 | 1.8567 | H2 | 1.0789 | 2.5307 | 2.5307 | Br3 | 1.8567 | 2.5307 | 3.2177 | Br4 | 1.8567 | 2.5307 | 3.2177 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 116.588 | H2 | C1 | Br4 | 116.588 | |
| Br3 | C1 | Br4 | 120.112 |