Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -956.809812 |
Energy at 298.15K | -956.809066 |
HF Energy | -956.621961 |
Nuclear repulsion energy | 107.993435 |
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 | 619 | 598 | 77.94 | |||
2 | A1 | 279 | 269 | 0.13 | |||
3 | B2 | 601 | 580 | 375.81 |
A | B | C |
---|---|---|
1.38380 | 0.10428 | 0.09698 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.927 |
Cl2 | 0.000 | 1.520 | -0.164 |
Cl3 | 0.000 | -1.520 | -0.164 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.8710 | 1.8710 | Cl2 | 1.8710 | 3.0406 | Cl3 | 1.8710 | 3.0406 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 108.693 |
Electronic state