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 | -113.527826 |
Energy at 298.15K | -113.527671 |
HF Energy | -113.216862 |
Nuclear repulsion energy | 25.565969 |
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' | 3509 | 3400 | 25.47 | |||
2 | A' | 1342 | 1300 | 74.22 | |||
3 | A' | 1164 | 1128 | 115.40 |
A | B | C |
---|---|---|
22.62071 | 1.35605 | 1.27935 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.803 | 0.000 |
O2 | 0.061 | -0.494 | 0.000 |
H3 | -0.848 | -0.865 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2972 | 1.8995 | O2 | 1.2972 | 0.9813 | H3 | 1.8995 | 0.9813 |