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 | -150.520051 |
Energy at 298.15K | -150.521157 |
HF Energy | -150.180763 |
Nuclear repulsion energy | 32.123353 |
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' | 3700 | 3480 | 49.14 | |||
2 | A' | 1446 | 1360 | 28.06 | |||
3 | A' | 1219 | 1147 | 107.79 |
A | B | C |
---|---|---|
20.50962 | 1.12493 | 1.06643 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.611 | 0.000 |
O2 | 0.056 | 0.718 | 0.000 |
H3 | -0.891 | -0.854 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3287 | 0.9772 | O2 | 1.3287 | 1.8345 | H3 | 0.9772 | 1.8345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 104.387 |
Electronic state