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 | -75.709619 |
Energy at 298.15K | -75.709099 |
HF Energy | -75.585047 |
Nuclear repulsion energy | 8.900712 |
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' | 3591 | 3429 | 2.73 | |||
2 | A' | 2602 | 2484 | 2.56 | |||
3 | A' | 1511 | 1442 | 45.89 |
A | B | C |
---|---|---|
21.98021 | 8.51017 | 6.13489 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.120 | 0.000 |
H2 | 0.785 | -0.480 | 0.000 |
H3 | -0.785 | -0.480 | 0.000 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9887 | 0.9887 | H2 | 0.9887 | 1.5708 | H3 | 0.9887 | 1.5708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | H3 | 105.193 |
Electronic state