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 | -341.958220 |
Energy at 298.15K | -341.959682 |
HF Energy | -341.868402 |
Nuclear repulsion energy | 11.446845 |
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 | 2421 | 2301 | 80.86 | |||
2 | A1 | 1184 | 1125 | 35.86 | |||
3 | B2 | 2430 | 2310 | 103.43 |
A | B | C |
---|---|---|
9.32279 | 7.90920 | 4.27901 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.115 |
H2 | 0.000 | 1.028 | -0.862 |
H3 | 0.000 | -1.028 | -0.862 |
P1 | H2 | H3 | |
---|---|---|---|
P1 | 1.4188 | 1.4188 | H2 | 1.4188 | 2.0566 | H3 | 1.4188 | 2.0566 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 92.903 |
Electronic state