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 | -6100.574911 |
Energy at 298.15K | -6100.580780 |
HF Energy | -6100.339447 |
Nuclear repulsion energy | 843.741097 |
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 | 739 | 739 | 145.61 | |||
2 | A1 | 386 | 386 | 0.30 | |||
3 | A1 | 247 | 247 | 0.14 | |||
4 | A1 | 161 | 161 | 0.01 | |||
5 | A2 | 181 | 181 | 0.00 | |||
6 | B1 | 680 | 680 | 138.62 | |||
7 | B1 | 235 | 235 | 0.16 | |||
8 | B2 | 781 | 781 | 145.91 | |||
9 | B2 | 270 | 270 | 0.03 |
A | B | C |
---|---|---|
0.04480 | 0.03080 | 0.02689 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.415 |
Cl2 | 0.000 | 1.456 | 1.427 |
Cl3 | 0.000 | -1.456 | 1.427 |
Br4 | 1.590 | 0.000 | -0.729 |
Br5 | -1.590 | 0.000 | -0.729 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7733 | 1.7733 | 1.9589 | 1.9589 | Cl2 | 1.7733 | 2.9127 | 3.0492 | 3.0492 | Cl3 | 1.7733 | 2.9127 | 3.0492 | 3.0492 | Br4 | 1.9589 | 3.0492 | 3.0492 | 3.1799 | Br5 | 1.9589 | 3.0492 | 3.0492 | 3.1799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.422 | Cl2 | C1 | Br4 | 109.468 | |
Cl2 | C1 | Br5 | 109.468 | Cl3 | C1 | Br4 | 109.468 | |
Cl3 | C1 | Br5 | 109.468 | Br4 | C1 | Br5 | 108.517 |