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 | -150.605862 |
Energy at 298.15K | -150.606951 |
HF Energy | -150.201000 |
Nuclear repulsion energy | 31.698206 |
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' | 3620 | 3512 | ||||
2 | A' | 1422 | 1379 | ||||
3 | A' | 1062 | 1031 |
A | B | C |
---|---|---|
20.20710 | 1.09199 | 1.03601 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.622 | 0.000 |
O2 | 0.056 | 0.729 | 0.000 |
H3 | -0.895 | -0.854 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3505 | 0.9785 | O2 | 1.3505 | 1.8458 | H3 | 0.9785 | 1.8458 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 103.695 |