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 | -1433.496321 |
Energy at 298.15K | -1433.497414 |
HF Energy | -1432.820390 |
Nuclear repulsion energy | 262.756176 |
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 | 525 | 505 | ||||
2 | A1 | 345 | 333 | ||||
3 | E | 637 | 613 | ||||
3 | E | 637 | 613 | ||||
4 | E | 251 | 241 | ||||
4 | E | 251 | 241 |
A | B | C |
---|---|---|
0.11027 | 0.11027 | 0.05718 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.584 |
Cl2 | 0.000 | 1.676 | -0.080 |
Cl3 | 1.452 | -0.838 | -0.080 |
Cl4 | -1.452 | -0.838 | -0.080 |
N1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
N1 | 1.8033 | 1.8033 | 1.8033 | Cl2 | 1.8033 | 2.9037 | 2.9037 | Cl3 | 1.8033 | 2.9037 | 2.9037 | Cl4 | 1.8033 | 2.9037 | 2.9037 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | N1 | Cl3 | 107.240 | Cl2 | N1 | Cl4 | 107.240 | |
Cl3 | N1 | Cl4 | 107.240 |