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 | -150.505771 |
Energy at 298.15K | -150.506876 |
HF Energy | -150.169601 |
Nuclear repulsion energy | 32.134882 |
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' | 3669 | 3444 | 28.50 | |||
2 | A' | 1507 | 1414 | 47.48 | |||
3 | A' | 1198 | 1125 | 75.11 |
A | B | C |
---|---|---|
20.45772 | 1.12645 | 1.06766 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.610 | 0.000 |
O2 | 0.056 | 0.718 | 0.000 |
H3 | -0.890 | -0.860 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3278 | 0.9785 | O2 | 1.3278 | 1.8393 | H3 | 0.9785 | 1.8393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 104.773 |