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 | -113.320790 |
Energy at 298.15K | -113.320628 |
HF Energy | -113.140096 |
Nuclear repulsion energy | 25.032447 |
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' | 3467 | 3251 | 9.28 | |||
2 | A' | 1282 | 1202 | 58.76 | |||
3 | A' | 1160 | 1088 | 201.11 |
A | B | C |
---|---|---|
25.38092 | 1.27826 | 1.21697 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.058 | 0.828 | 0.000 |
O2 | 0.058 | -0.499 | 0.000 |
H3 | -0.806 | -0.972 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3268 | 1.9966 | O2 | 1.3268 | 0.9849 | H3 | 1.9966 | 0.9849 |