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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -957.110640 |
Energy at 298.15K | -957.110144 |
HF Energy | -956.712241 |
Nuclear repulsion energy | 117.309010 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 771 | 720 | 41.90 | |||
2 | A1 | 355 | 332 | 0.27 | |||
3 | B2 | 794 | 742 | 469.28 |
A | B | C |
---|---|---|
1.70091 | 0.12196 | 0.11380 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.836 |
Cl2 | 0.000 | 1.406 | -0.148 |
Cl3 | 0.000 | -1.406 | -0.148 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.7158 | 1.7158 | Cl2 | 1.7158 | 2.8116 | Cl3 | 1.7158 | 2.8116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.038 |
Electronic state