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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1433.363779 |
Energy at 298.15K | -1433.364897 |
HF Energy | -1432.729293 |
Nuclear repulsion energy | 264.054429 |
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 | 543 | 522 | ||||
2 | A1 | 351 | 338 | ||||
3 | E | 637 | 613 | ||||
3 | E | 637 | 613 | ||||
4 | E | 262 | 252 | ||||
4 | E | 262 | 252 |
A | B | C |
---|---|---|
0.11131 | 0.11131 | 0.05766 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.574 |
Cl2 | 0.000 | 1.669 | -0.079 |
Cl3 | 1.446 | -0.835 | -0.079 |
Cl4 | -1.446 | -0.835 | -0.079 |
N1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
N1 | 1.7926 | 1.7926 | 1.7926 | Cl2 | 1.7926 | 2.8914 | 2.8914 | Cl3 | 1.7926 | 2.8914 | 2.8914 | Cl4 | 1.7926 | 2.8914 | 2.8914 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | N1 | Cl3 | 107.509 | Cl2 | N1 | Cl4 | 107.509 | |
Cl3 | N1 | Cl4 | 107.509 |