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 | -150.519190 |
Energy at 298.15K | -150.520298 |
HF Energy | -150.188011 |
Nuclear repulsion energy | 32.486536 |
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' | 3808 | 3519 | 42.02 | |||
2 | A' | 1509 | 1395 | 41.09 | |||
3 | A' | 1210 | 1118 | 70.91 |
A | B | C |
---|---|---|
20.90272 | 1.15145 | 1.09133 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.055 | -0.603 | 0.000 |
O2 | 0.055 | 0.710 | 0.000 |
H3 | -0.881 | -0.853 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3131 | 0.9688 | O2 | 1.3131 | 1.8214 | H3 | 0.9688 | 1.8214 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 104.912 |
Electronic state