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 | -5154.443715 |
Energy at 298.15K | |
HF Energy | -5154.344665 |
Nuclear repulsion energy | 242.332467 |
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 | 253 | 243 | 0.00 | |||
2 | Σu | 1074 | 1030 | 354.98 | |||
3 | Πu | 340 | 327 | 33.86 | |||
3 | Πu | 340 | 327 | 33.86 |
B |
---|
0.02812 |
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 | 1.949 |
Br3 | 0.000 | 0.000 | -1.949 |
Be1 | Br2 | Br3 | |
---|---|---|---|
Be1 | 1.9489 | 1.9489 | Br2 | 1.9489 | 3.8979 | Br3 | 1.9489 | 3.8979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Be1 | Br3 | 180.000 |