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 | -113.557009 |
Energy at 298.15K | -113.556865 |
HF Energy | -113.253780 |
Nuclear repulsion energy | 26.494605 |
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' | 2866 | 2670 | 77.54 | |||
2 | A' | 2044 | 1904 | 105.92 | |||
3 | A' | 1146 | 1068 | 49.98 |
A | B | C |
---|---|---|
24.56246 | 1.49077 | 1.40547 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.585 | 0.000 |
H2 | -0.849 | 1.224 | 0.000 |
O3 | 0.061 | -0.592 | 0.000 |
C1 | H2 | O3 | |
---|---|---|---|
C1 | 1.1121 | 1.1768 | H2 | 1.1121 | 2.0312 | O3 | 1.1768 | 2.0312 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 125.080 |