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 | -149.569813 |
Energy at 298.15K | -149.570933 |
HF Energy | -149.352443 |
Nuclear repulsion energy | 30.548897 |
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' | 3404 | 3250 | 5.42 | |||
2 | A' | 1504 | 1436 | 41.91 | |||
3 | A' | 1395 | 1332 | 93.75 |
A | B | C |
---|---|---|
19.31898 | 1.00872 | 0.95867 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.057 | -0.648 | 0.000 |
O2 | 0.057 | 0.758 | 0.000 |
H3 | -0.915 | -0.881 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.4058 | 0.9993 | O2 | 1.4058 | 1.9053 | H3 | 0.9993 | 1.9053 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 103.483 |
Electronic state