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 | -957.150627 |
Energy at 298.15K | -957.150121 |
HF Energy | -956.763442 |
Nuclear repulsion energy | 116.499108 |
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 | 764 | 728 | 40.37 | |||
2 | A1 | 346 | 330 | 0.28 | |||
3 | B2 | 785 | 747 | 443.72 |
A | B | C |
---|---|---|
1.64284 | 0.12083 | 0.11255 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.851 |
Cl2 | 0.000 | 1.412 | -0.150 |
Cl3 | 0.000 | -1.412 | -0.150 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.7311 | 1.7311 | Cl2 | 1.7311 | 2.8248 | Cl3 | 1.7311 | 2.8248 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.353 |
Electronic state