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 | -112.819589 |
Energy at 298.15K | |
HF Energy | -112.599868 |
Nuclear repulsion energy | 25.521349 |
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' | 2733 | 2626 | 121.91 | |||
2 | A' | 1697 | 1631 | 54.41 | |||
3 | A' | 1155 | 1110 | 23.73 |
A | B | C |
---|---|---|
25.56640 | 1.36966 | 1.30001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.611 | 0.000 |
H2 | -0.838 | 1.278 | 0.000 |
O3 | 0.060 | -0.618 | 0.000 |
C1 | H2 | O3 | |
---|---|---|---|
C1 | 1.1183 | 1.2292 | H2 | 1.1183 | 2.0981 | O3 | 1.2292 | 2.0981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 126.635 |