Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -16.586520 |
Energy at 298.15K | -16.588017 |
HF Energy | -16.450224 |
Nuclear repulsion energy | 5.098986 |
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 | 3790 | 3699 | 0.61 | |||
2 | Σ | 552 | 539 | 52.59 | |||
3 | Π | 394 | 384 | 168.51 | |||
3 | Π | 394 | 384 | 168.51 |
B |
---|
0.43083 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.118 |
Na2 | 0.000 | 0.000 | -1.802 |
H3 | 0.000 | 0.000 | 1.092 |
O1 | Na2 | H3 | |
---|---|---|---|
O1 | 1.9201 | 0.9732 | Na2 | 1.9201 | 2.8933 | H3 | 0.9732 | 2.8933 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na2 | O1 | H3 | 180.000 |
Electronic state