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 | -17.044123 |
Energy at 298.15K | -17.045220 |
HF Energy | -16.850013 |
Nuclear repulsion energy | 6.847649 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3756 | 3542 | ||||
2 | A1 | 1713 | 1616 | ||||
3 | B2 | 3885 | 3664 |
A | B | C |
---|---|---|
26.20835 | 14.08248 | 9.16036 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.120 |
H2 | 0.000 | 0.771 | -0.480 |
H3 | 0.000 | -0.771 | -0.480 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9763 | 0.9763 | H2 | 0.9763 | 1.5413 | H3 | 0.9763 | 1.5413 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | H3 | 104.245 |