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 | -416.437344 |
Energy at 298.15K | -416.438794 |
HF Energy | -416.123107 |
Nuclear repulsion energy | 49.171598 |
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' | 2283 | 2134 | 352.50 | |||
2 | A' | 1134 | 1060 | 19.21 | |||
3 | A' | 1041 | 973 | 48.44 |
A | B | C |
---|---|---|
9.14520 | 0.67099 | 0.62513 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.058 | -0.489 | 0.000 |
O2 | 0.058 | 1.027 | 0.000 |
H3 | -1.333 | -0.875 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.5164 | 1.4435 | O2 | 1.5164 | 2.3564 | H3 | 1.4435 | 2.3564 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 105.490 |
Electronic state