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 | -955.915270 |
Energy at 298.15K | -955.914704 |
HF Energy | -955.915270 |
Nuclear repulsion energy | 116.821801 |
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 | 720 | 711 | 45.96 | |||
2 | A1 | 324 | 321 | 0.35 | |||
3 | B2 | 735 | 726 | 377.12 |
A | B | C |
---|---|---|
1.63468 | 0.12178 | 0.11333 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.853 |
Cl2 | 0.000 | 1.407 | -0.151 |
Cl3 | 0.000 | -1.407 | -0.151 |
C1 | Cl2 | Cl3 | |
---|---|---|---|
C1 | 1.7280 | 1.7280 | Cl2 | 1.7280 | 2.8138 | Cl3 | 1.7280 | 2.8138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.006 |