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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -416.613701 |
Energy at 298.15K | -416.615153 |
HF Energy | -416.159379 |
Nuclear repulsion energy | 49.457269 |
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' | 2170 | 2055 | 372.13 | |||
2 | A' | 1148 | 1087 | 28.04 | |||
3 | A' | 1043 | 988 | 46.76 |
A | B | C |
---|---|---|
8.97016 | 0.68153 | 0.63341 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.059 | -0.485 | 0.000 |
O2 | 0.059 | 1.019 | 0.000 |
H3 | -1.346 | -0.872 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.5043 | 1.4572 | O2 | 1.5043 | 2.3559 | H3 | 1.4572 | 2.3559 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 105.397 |
Electronic state