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 | C*V | 2Σ+ |
hartrees | |
---|---|
Energy at 0K | -752.391138 |
Energy at 298.15K | -752.392426 |
HF Energy | -752.176259 |
Nuclear repulsion energy | 48.828411 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3995 | 3748 | 7.40 | |||
2 | Σ | 646 | 606 | 90.83 | |||
3 | Π | 408 | 383 | 150.46 | |||
3 | Π | 408 | 383 | 150.46 |
B |
---|
0.30758 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ca1 | 0.000 | 0.000 | 0.676 |
O2 | 0.000 | 0.000 | -1.396 |
H3 | 0.000 | 0.000 | -2.352 |
Ca1 | O2 | H3 | |
---|---|---|---|
Ca1 | 2.0715 | 3.0283 | O2 | 2.0715 | 0.9568 | H3 | 3.0283 | 0.9568 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ca1 | O2 | H3 | 180.000 |