Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -113.466197 |
Energy at 298.15K | -113.466048 |
HF Energy | -113.191357 |
Nuclear repulsion energy | 25.750279 |
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' | 3504 | 3289 | 23.88 | |||
2 | A' | 1449 | 1360 | 94.01 | |||
3 | A' | 1203 | 1129 | 116.75 |
A | B | C |
---|---|---|
22.81084 | 1.37963 | 1.30094 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.796 | 0.000 |
O2 | 0.060 | -0.488 | 0.000 |
H3 | -0.846 | -0.873 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2842 | 1.8994 | O2 | 1.2842 | 0.9845 | H3 | 1.8994 | 0.9845 |