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 | -76.103540 |
Energy at 298.15K | -76.104634 |
HF Energy | -76.103540 |
Nuclear repulsion energy | 9.087088 |
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 | 3733 | 3733 | 4.99 | |||
2 | A1 | 1559 | 1559 | 73.05 | |||
3 | B2 | 3841 | 3841 | 63.95 |
A | B | C |
---|---|---|
26.94261 | 14.21209 | 9.30418 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.118 |
H2 | 0.000 | 0.767 | -0.473 |
H3 | 0.000 | -0.767 | -0.473 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9685 | 0.9685 | H2 | 0.9685 | 1.5342 | H3 | 0.9685 | 1.5342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | H3 | 104.758 |