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 | -416.497282 |
Energy at 298.15K | -416.498729 |
HF Energy | -416.171097 |
Nuclear repulsion energy | 48.968810 |
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' | 2229 | 2113 | 316.15 | |||
2 | A' | 1120 | 1061 | 27.46 | |||
3 | A' | 1022 | 969 | 32.23 |
A | B | C |
---|---|---|
8.85730 | 0.66734 | 0.62058 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.059 | -0.493 | 0.000 |
O2 | 0.059 | 1.030 | 0.000 |
H3 | -1.353 | -0.840 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.5228 | 1.4534 | O2 | 1.5228 | 2.3426 | H3 | 1.4534 | 2.3426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 103.807 |