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 | -5159.836484 |
Energy at 298.15K | |
HF Energy | -5159.534206 |
Nuclear repulsion energy | 241.725197 |
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 | 247 | 235 | 0.00 | |||
2 | Σu | 1028 | 980 | 426.97 | |||
3 | Πu | 216 | 206 | 29.29 | |||
3 | Πu | 216 | 206 | 29.29 |
B |
---|
0.02798 |
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 | 1.954 |
Br3 | 0.000 | 0.000 | -1.954 |
Be1 | Br2 | Br3 | |
---|---|---|---|
Be1 | 1.9538 | 1.9538 | Br2 | 1.9538 | 3.9077 | Br3 | 1.9538 | 3.9077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Be1 | Br3 | 180.000 |