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 | -149.592853 |
Energy at 298.15K | -149.593892 |
HF Energy | -149.352113 |
Nuclear repulsion energy | 29.324522 |
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' | 3296 | 3144 | ||||
2 | A' | 1291 | 1232 | ||||
3 | A' | 868 | 827 |
A | B | C |
---|---|---|
18.57367 | 0.91978 | 0.87638 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.058 | -0.683 | 0.000 |
O2 | 0.058 | 0.793 | 0.000 |
H3 | -0.930 | -0.876 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.4765 | 1.0068 | O2 | 1.4765 | 1.9399 | H3 | 1.0068 | 1.9399 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 101.040 |
Electronic state