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 | -955.855749 |
Energy at 298.15K | -955.855188 |
HF Energy | -955.855749 |
Nuclear repulsion energy | 116.713814 |
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 | 721 | 710 | 40.30 | |||
2 | A1 | 327 | 322 | 0.43 | |||
3 | B2 | 749 | 738 | 383.80 |
A | B | C |
---|---|---|
1.64761 | 0.12129 | 0.11298 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.850 |
Cl2 | 0.000 | 1.410 | -0.150 |
Cl3 | 0.000 | -1.410 | -0.150 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.7280 | 1.7280 | Cl2 | 1.7280 | 2.8194 | Cl3 | 1.7280 | 2.8194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.327 |