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 | -573.217168 |
Energy at 298.15K | -573.216615 |
HF Energy | -573.067320 |
Nuclear repulsion energy | 78.206485 |
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' | 1904 | 1810 | 369.96 | |||
2 | A' | 610 | 580 | 120.19 | |||
3 | A' | 362 | 344 | 35.50 |
A | B | C |
---|---|---|
5.12374 | 0.19270 | 0.18572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.509 | -0.899 | 0.000 |
C2 | 0.000 | 0.834 | 0.000 |
O3 | 1.081 | 1.286 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8062 | 2.7018 | C2 | 1.8062 | 1.1713 | O3 | 2.7018 | 1.1713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.043 |