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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -341.966866 |
Energy at 298.15K | -341.968328 |
HF Energy | -341.854780 |
Nuclear repulsion energy | 11.526714 |
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 | 2516 | 2363 | 93.57 | |||
2 | A1 | 1183 | 1111 | 44.58 | |||
3 | B2 | 2531 | 2377 | 113.72 |
A | B | C |
---|---|---|
9.37044 | 8.08184 | 4.33928 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.115 |
H2 | 0.000 | 1.017 | -0.860 |
H3 | 0.000 | -1.017 | -0.860 |
P1 | H2 | H3 | |
---|---|---|---|
P1 | 1.4091 | 1.4091 | H2 | 1.4091 | 2.0345 | H3 | 1.4091 | 2.0345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 92.431 |
Electronic state