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 | -572.746768 |
Energy at 298.15K | -572.746249 |
HF Energy | -572.212966 |
Nuclear repulsion energy | 78.597103 |
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' | 1975 | 1874 | 482.62 | |||
2 | A' | 633 | 601 | 143.36 | |||
3 | A' | 378 | 359 | 37.62 |
A | B | C |
---|---|---|
5.12980 | 0.19474 | 0.18761 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.506 | -0.895 | 0.000 |
C2 | 0.000 | 0.833 | 0.000 |
O3 | 1.075 | 1.277 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8005 | 2.6867 | C2 | 1.8005 | 1.1635 | O3 | 2.6867 | 1.1635 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.756 |