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 | -150.622861 |
Energy at 298.15K | -150.623971 |
HF Energy | -150.218201 |
Nuclear repulsion energy | 32.585442 |
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' | 3739 | 3547 | 39.65 | |||
2 | A' | 1462 | 1387 | 25.59 | |||
3 | A' | 1248 | 1184 | 94.17 |
A | B | C |
---|---|---|
20.90075 | 1.15972 | 1.09875 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.055 | -0.601 | 0.000 |
O2 | 0.055 | 0.707 | 0.000 |
H3 | -0.881 | -0.850 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3083 | 0.9689 | O2 | 1.3083 | 1.8175 | H3 | 0.9689 | 1.8175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 104.919 |