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 | -6097.111468 |
Energy at 298.15K | -6097.117526 |
HF Energy | -6096.560937 |
Nuclear repulsion energy | 849.989159 |
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 | 820 | 760 | 117.45 | |||
2 | A1 | 409 | 379 | 0.29 | |||
3 | A1 | 262 | 242 | 0.00 | |||
4 | A1 | 171 | 158 | 0.00 | |||
5 | A2 | 192 | 178 | 0.00 | |||
6 | B1 | 753 | 697 | 111.66 | |||
7 | B1 | 249 | 230 | 0.00 | |||
8 | B2 | 869 | 805 | 116.75 | |||
9 | B2 | 284 | 263 | 0.00 |
A | B | C |
---|---|---|
0.04552 | 0.03124 | 0.02727 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.411 |
Cl2 | 0.000 | 1.444 | 1.416 |
Cl3 | 0.000 | -1.444 | 1.416 |
Br4 | 1.579 | 0.000 | -0.723 |
Br5 | -1.579 | 0.000 | -0.723 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7599 | 1.7599 | 1.9443 | 1.9443 | Cl2 | 1.7599 | 2.8889 | 3.0262 | 3.0262 | Cl3 | 1.7599 | 2.8889 | 3.0262 | 3.0262 | Br4 | 1.9443 | 3.0262 | 3.0262 | 3.1588 | Br5 | 1.9443 | 3.0262 | 3.0262 | 3.1588 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.322 | Cl2 | C1 | Br4 | 109.461 | |
Cl2 | C1 | Br5 | 109.461 | Cl3 | C1 | Br4 | 109.461 | |
Cl3 | C1 | Br5 | 109.461 | Br4 | C1 | Br5 | 108.647 |