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 | -6097.296259 |
Energy at 298.15K | -6097.302242 |
HF Energy | -6096.560784 |
Nuclear repulsion energy | 847.176233 |
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 | 792 | 744 | 115.08 | |||
2 | A1 | 400 | 375 | 0.40 | |||
3 | A1 | 256 | 240 | 0.02 | |||
4 | A1 | 167 | 157 | 0.00 | |||
5 | A2 | 188 | 176 | 0.00 | |||
6 | B1 | 721 | 677 | 108.24 | |||
7 | B1 | 243 | 228 | 0.01 | |||
8 | B2 | 844 | 792 | 114.99 | |||
9 | B2 | 277 | 260 | 0.00 |
A | B | C |
---|---|---|
0.04524 | 0.03104 | 0.02708 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.417 |
Cl2 | 0.000 | 1.448 | 1.421 |
Cl3 | 0.000 | -1.448 | 1.421 |
Br4 | 1.585 | 0.000 | -0.726 |
Br5 | -1.585 | 0.000 | -0.726 |
C1 | Cl2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.7622 | 1.7622 | 1.9537 | 1.9537 | Cl2 | 1.7622 | 2.8960 | 3.0360 | 3.0360 | Cl3 | 1.7622 | 2.8960 | 3.0360 | 3.0360 | Br4 | 1.9537 | 3.0360 | 3.0360 | 3.1697 | Br5 | 1.9537 | 3.0360 | 3.0360 | 3.1697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 110.510 | Cl2 | C1 | Br4 | 109.468 | |
Cl2 | C1 | Br5 | 109.468 | Cl3 | C1 | Br4 | 109.468 | |
Cl3 | C1 | Br5 | 109.468 | Br4 | C1 | Br5 | 108.425 |