Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -113.607188 |
Energy at 298.15K | |
HF Energy | -113.289644 |
Nuclear repulsion energy | 26.613127 |
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' | 2763 | 2620 | 99.05 | |||
2 | A' | 2019 | 1914 | 101.19 | |||
3 | A' | 1147 | 1087 | 41.34 |
A | B | C |
---|---|---|
24.62086 | 1.50441 | 1.41778 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.582 | 0.000 |
H2 | -0.855 | 1.223 | 0.000 |
O3 | 0.061 | -0.589 | 0.000 |
C1 | H2 | O3 | |
---|---|---|---|
C1 | 1.1176 | 1.1712 | H2 | 1.1176 | 2.0302 | O3 | 1.1712 | 2.0302 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 124.981 |