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 | -5159.873670 |
Energy at 298.15K | |
HF Energy | -5159.565247 |
Nuclear repulsion energy | 240.659267 |
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 | 233 | 0.00 | |||
2 | Σu | 1026 | 972 | 413.45 | |||
3 | Πu | 212 | 201 | 26.99 | |||
3 | Πu | 212 | 201 | 26.99 |
B |
---|
0.02773 |
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 | 1.962 |
Br3 | 0.000 | 0.000 | -1.962 |
Be1 | Br2 | Br3 | |
---|---|---|---|
Be1 | 1.9625 | 1.9625 | Br2 | 1.9625 | 3.9250 | Br3 | 1.9625 | 3.9250 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Be1 | Br3 | 180.000 |