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 | -150.372108 |
Energy at 298.15K | -150.373226 |
HF Energy | -150.159573 |
Nuclear repulsion energy | 30.890795 |
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' | 3522 | 3392 | 16.84 | |||
2 | A' | 1470 | 1416 | 79.88 | |||
3 | A' | 1398 | 1347 | 96.43 |
A | B | C |
---|---|---|
20.29281 | 1.03050 | 0.98070 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.635 | 0.000 |
O2 | 0.056 | 0.751 | 0.000 |
H3 | -0.896 | -0.924 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3860 | 0.9943 | O2 | 1.3860 | 1.9260 | H3 | 0.9943 | 1.9260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 106.868 |
Electronic state