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 | -3986.863094 |
Energy at 298.15K | -3986.866365 |
HF Energy | -3986.152045 |
Nuclear repulsion energy | 614.897814 |
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 | 734 | 704 | ||||
2 | A1 | 430 | 413 | ||||
3 | A1 | 252 | 242 | ||||
4 | E | 814 | 781 | ||||
4 | E | 814 | 781 | ||||
5 | E | 306 | 294 | ||||
5 | E | 306 | 294 | ||||
6 | E | 199 | 191 | ||||
6 | E | 199 | 191 |
A | B | C |
---|---|---|
0.05697 | 0.03804 | 0.03804 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.432 |
Br2 | 0.000 | 0.000 | 1.541 |
Cl3 | 0.000 | 1.679 | -1.006 |
Cl4 | 1.454 | -0.840 | -1.006 |
Cl5 | -1.454 | -0.840 | -1.006 |
C1 | Br2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9724 | 1.7750 | 1.7750 | 1.7750 | Br2 | 1.9724 | 3.0510 | 3.0510 | 3.0510 | Cl3 | 1.7750 | 3.0510 | 2.9088 | 2.9088 | Cl4 | 1.7750 | 3.0510 | 2.9088 | 2.9088 | Cl5 | 1.7750 | 3.0510 | 2.9088 | 2.9088 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 108.891 | Br2 | C1 | Cl4 | 108.891 | |
Br2 | C1 | Cl5 | 108.891 | Cl3 | C1 | Cl4 | 110.045 | |
Cl3 | C1 | Cl5 | 110.045 | Cl4 | C1 | Cl5 | 110.045 |