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 | -957.147309 |
Energy at 298.15K | -957.146829 |
Nuclear repulsion energy | 117.507937 |
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 | 781 | 726 | 43.59 | |||
2 | A1 | 357 | 332 | 0.25 | |||
3 | B2 | 818 | 760 | 459.73 |
A | B | C |
---|---|---|
1.71964 | 0.12218 | 0.11407 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.832 |
Cl2 | 0.000 | 1.405 | -0.147 |
Cl3 | 0.000 | -1.405 | -0.147 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.7117 | 1.7117 | Cl2 | 1.7117 | 2.8092 | Cl3 | 1.7117 | 2.8092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.284 |
Electronic state