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 | -113.522043 |
Energy at 298.15K | -113.521896 |
HF Energy | -113.221391 |
Nuclear repulsion energy | 25.933958 |
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' | 3556 | 3396 | 16.86 | |||
2 | A' | 1444 | 1379 | 105.76 | |||
3 | A' | 1219 | 1164 | 113.93 |
A | B | C |
---|---|---|
23.48487 | 1.39639 | 1.31802 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.791 | 0.000 |
O2 | 0.060 | -0.485 | 0.000 |
H3 | -0.834 | -0.873 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2760 | 1.8887 | O2 | 1.2760 | 0.9739 | H3 | 1.8887 | 0.9739 |