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 | -113.637270 |
Energy at 298.15K | |
HF Energy | -113.293593 |
Nuclear repulsion energy | 26.744976 |
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' | 2805 | 2599 | 80.63 | |||
2 | A' | 2041 | 1891 | 97.32 | |||
3 | A' | 1156 | 1071 | 46.62 |
A | B | C |
---|---|---|
25.12871 | 1.51777 | 1.43132 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.579 | 0.000 |
H2 | -0.847 | 1.222 | 0.000 |
O3 | 0.060 | -0.587 | 0.000 |
C1 | H2 | O3 | |
---|---|---|---|
C1 | 1.1120 | 1.1653 | H2 | 1.1120 | 2.0233 | O3 | 1.1653 | 2.0233 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 125.348 |