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 | -573.299895 |
Energy at 298.15K | -573.299296 |
HF Energy | -573.129378 |
Nuclear repulsion energy | 77.769399 |
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' | 1925 | 1837 | 356.16 | |||
2 | A' | 584 | 557 | 99.66 | |||
3 | A' | 331 | 316 | 43.31 |
A | B | C |
---|---|---|
5.14820 | 0.18937 | 0.18265 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.501 | -0.916 | 0.000 |
C2 | 0.000 | 0.852 | 0.000 |
O3 | 1.065 | 1.308 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8373 | 2.7197 | C2 | 1.8373 | 1.1583 | O3 | 2.7197 | 1.1583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.011 |