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 | -934.304792 |
Energy at 298.15K | -934.304283 |
HF Energy | -933.848126 |
Nuclear repulsion energy | 82.496442 |
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 | 403 | 383 | 0.00 | |||
2 | Σu | 1148 | 1089 | 443.42 | |||
3 | Πu | 239 | 227 | 49.26 | |||
3 | Πu | 239 | 227 | 49.26 |
B |
---|
0.07445 |
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 | 1.799 |
Cl3 | 0.000 | 0.000 | -1.799 |
Be1 | Cl2 | Cl3 | |
---|---|---|---|
Be1 | 1.7993 | 1.7993 | Cl2 | 1.7993 | 3.5986 | Cl3 | 1.7993 | 3.5986 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Be1 | Cl3 | 180.000 |