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 | -934.172586 |
Energy at 298.15K | -934.172088 |
HF Energy | -933.811867 |
Nuclear repulsion energy | 81.526966 |
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 | 392 | 383 | ||||
2 | Σu | 1130 | 1105 | ||||
3 | Πu | 247 | 241 | ||||
3 | Πu | 247 | 241 |
B |
---|
0.07272 |
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 | 1.821 |
Cl3 | 0.000 | 0.000 | -1.821 |
Be1 | Cl2 | Cl3 | |
---|---|---|---|
Be1 | 1.8206 | 1.8206 | Cl2 | 1.8206 | 3.6411 | Cl3 | 1.8206 | 3.6411 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Be1 | Cl3 | 180.000 |