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 | D*H | 1ΣG |
hartrees | |
---|---|
Energy at 0K | -5160.240727 |
Energy at 298.15K | |
HF Energy | -5159.719405 |
Nuclear repulsion energy | 242.399984 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 246 | 235 | 0.00 | |||
2 | Σu | 1022 | 977 | 409.48 | |||
3 | Πu | 215 | 206 | 28.04 | |||
3 | Πu | 215 | 206 | 28.04 |
B |
---|
0.02813 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | 0.000 |
Br2 | 0.000 | 0.000 | 1.948 |
Br3 | 0.000 | 0.000 | -1.948 |
Be1 | Br2 | Br3 | |
---|---|---|---|
Be1 | 1.9484 | 1.9484 | Br2 | 1.9484 | 3.8968 | Br3 | 1.9484 | 3.8968 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Be1 | Br3 | 180.000 |