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 | -113.542979 |
Energy at 298.15K | -113.542834 |
HF Energy | -113.245633 |
Nuclear repulsion energy | 26.277025 |
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' | 2721 | 2569 | ||||
2 | A' | 1945 | 1837 | ||||
3 | A' | 1153 | 1089 |
A | B | C |
---|---|---|
23.86324 | 1.46802 | 1.38294 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.867 | 1.226 | 0.000 |
C2 | 0.062 | 0.591 | 0.000 |
O3 | 0.062 | -0.597 | 0.000 |
H1 | C2 | O3 | |
---|---|---|---|
H1 | 1.1245 | 2.0451 | C2 | 1.1245 | 1.1878 | O3 | 2.0451 | 1.1878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 28.656 |
Electronic state