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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -76.282736 |
Energy at 298.15K | -76.282214 |
HF Energy | -76.056025 |
Nuclear repulsion energy | 9.171221 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3918 | 3739 | 22.13 | |||
2 | A' | 2844 | 2715 | 10.54 | |||
3 | A' | 1441 | 1375 | 53.05 |
A | B | C |
---|---|---|
22.69562 | 9.15007 | 6.52102 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.119 | 0.000 |
H2 | 0.755 | -0.474 | 0.000 |
H3 | -0.755 | -0.475 | 0.000 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9599 | 0.9599 | H2 | 0.9599 | 1.5094 | H3 | 0.9599 | 1.5094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | H3 | 103.672 |