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 | -934.136891 |
Energy at 298.15K | -934.136388 |
HF Energy | -933.807834 |
Nuclear repulsion energy | 81.903388 |
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 | 404 | 382 | 0.00 | |||
2 | Σu | 1155 | 1094 | 448.88 | |||
3 | Πu | 241 | 228 | 47.40 | |||
3 | Πu | 241 | 228 | 47.40 |
B |
---|
0.07339 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 0.000 | 1.812 |
Cl3 | 0.000 | 0.000 | -1.812 |
Be1 | Cl2 | Cl3 | |
---|---|---|---|
Be1 | 1.8123 | 1.8123 | Cl2 | 1.8123 | 3.6246 | Cl3 | 1.8123 | 3.6246 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Be1 | Cl3 | 180.000 |