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 | -112.746182 |
Energy at 298.15K | -112.746023 |
HF Energy | -112.561581 |
Nuclear repulsion energy | 25.049008 |
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' | 3264 | 3173 | 4.26 | |||
2 | A' | 1322 | 1285 | 30.82 | |||
3 | A' | 1158 | 1126 | 185.31 |
A | B | C |
---|---|---|
23.38168 | 1.29411 | 1.22624 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.822 | 0.000 |
O2 | 0.060 | -0.499 | 0.000 |
H3 | -0.838 | -0.946 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3210 | 1.9831 | O2 | 1.3210 | 1.0034 | H3 | 1.9831 | 1.0034 |