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 | -933.819761 |
Energy at 298.15K | -933.819268 |
HF Energy | -933.702003 |
Nuclear repulsion energy | 80.603369 |
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 | 368 | 356 | 0.00 | |||
2 | Σu | 1118 | 1079 | 378.57 | |||
3 | Πu | 263 | 254 | 58.89 | |||
3 | Πu | 263 | 254 | 58.89 |
B |
---|
0.07108 |
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 | 1.842 |
Cl3 | 0.000 | 0.000 | -1.842 |
Be1 | Cl2 | Cl3 | |
---|---|---|---|
Be1 | 1.8415 | 1.8415 | Cl2 | 1.8415 | 3.6831 | Cl3 | 1.8415 | 3.6831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Be1 | Cl3 | 180.000 |