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 | -416.427271 |
Energy at 298.15K | -416.428713 |
HF Energy | -416.108570 |
Nuclear repulsion energy |
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' | 2160 | 2078 | ||||
2 | A' | 1145 | 1102 | ||||
3 | A' | 999 | 961 |
A | B | C |
---|---|---|
8.09846 | 0.67273 | 0.62114 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.061 | -0.511 | 0.000 |
O2 | 0.061 | 1.022 | 0.000 |
H3 | -1.400 | -0.511 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.5323 | 1.4611 | O2 | 1.5323 | 2.1172 | H3 | 1.4611 | 2.1172 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 90.000 |