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 | -149.589669 |
Energy at 298.15K | -149.590735 |
HF Energy | -149.352198 |
Nuclear repulsion energy | 29.387459 |
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' | 3311 | 3182 | 4.05 | |||
2 | A' | 1298 | 1248 | 48.35 | |||
3 | A' | 980 | 942 | 18.79 |
A | B | C |
---|---|---|
18.61714 | 0.92408 | 0.88039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.058 | -0.682 | 0.000 |
O2 | 0.058 | 0.791 | 0.000 |
H3 | -0.929 | -0.875 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.4730 | 1.0058 | O2 | 1.4730 | 1.9366 | H3 | 1.0058 | 1.9366 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 101.077 |