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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -1596.452265 |
Energy at 298.15K | -1596.452152 |
HF Energy | -1595.955975 |
Nuclear repulsion energy | 175.758956 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 284 | 271 | 0.00 | |||
2 | Σu | 437 | 417 | 223.45 | |||
3 | Πu | 47 | 45 | 81.69 | |||
3 | Πu | 47 | 45 | 81.69 |
B |
---|
0.03911 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ca1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 0.000 | 2.482 |
Cl3 | 0.000 | 0.000 | -2.482 |
Ca1 | Cl2 | Cl3 | |
---|---|---|---|
Ca1 | 2.4824 | 2.4824 | Cl2 | 2.4824 | 4.9648 | Cl3 | 2.4824 | 4.9648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ca1 | Cl3 | 180.000 |