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 | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -2833.677718 |
Energy at 298.15K | -2833.678724 |
HF Energy | -2832.551780 |
Nuclear repulsion energy | 1018.788952 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 1045 | 979 | 0.00 | |||
2 | A1g | 454 | 425 | 0.00 | |||
3 | A1g | 233 | 219 | 0.00 | |||
4 | A1u | 92 | 86 | 0.00 | |||
5 | A2u | 722 | 677 | 50.96 | |||
6 | A2u | 398 | 373 | 1.29 | |||
7 | Eg | 937 | 878 | 0.00 | |||
7 | Eg | 937 | 878 | 0.00 | |||
8 | Eg | 359 | 337 | 0.00 | |||
8 | Eg | 359 | 337 | 0.00 | |||
9 | Eg | 237 | 222 | 0.00 | |||
9 | Eg | 237 | 222 | 0.00 | |||
10 | Eu | 843 | 790 | 169.01 | |||
10 | Eu | 843 | 790 | 169.01 | |||
11 | Eu | 295 | 277 | 0.12 | |||
11 | Eu | 295 | 277 | 0.12 | |||
12 | Eu | 174 | 163 | 0.22 | |||
12 | Eu | 174 | 163 | 0.22 |
A | B | C |
---|---|---|
0.02886 | 0.02366 | 0.02366 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.790 |
C2 | 0.000 | 0.000 | -0.790 |
Cl3 | 0.000 | 1.669 | 1.390 |
Cl4 | -1.445 | -0.834 | 1.390 |
Cl5 | 1.445 | -0.834 | 1.390 |
Cl6 | 0.000 | -1.669 | -1.390 |
Cl7 | -1.445 | 0.834 | -1.390 |
Cl8 | 1.445 | 0.834 | -1.390 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5799 | 1.7732 | 1.7732 | 1.7732 | 2.7453 | 2.7453 | 2.7453 | C2 | 1.5799 | 2.7453 | 2.7453 | 2.7453 | 1.7732 | 1.7732 | 1.7732 | Cl3 | 1.7732 | 2.7453 | 2.8900 | 2.8900 | 4.3435 | 3.2425 | 3.2425 | Cl4 | 1.7732 | 2.7453 | 2.8900 | 2.8900 | 3.2425 | 3.2425 | 4.3435 | Cl5 | 1.7732 | 2.7453 | 2.8900 | 2.8900 | 3.2425 | 4.3435 | 3.2425 | Cl6 | 2.7453 | 1.7732 | 4.3435 | 3.2425 | 3.2425 | 2.8900 | 2.8900 | Cl7 | 2.7453 | 1.7732 | 3.2425 | 3.2425 | 4.3435 | 2.8900 | 2.8900 | Cl8 | 2.7453 | 1.7732 | 3.2425 | 4.3435 | 3.2425 | 2.8900 | 2.8900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.784 | C1 | C2 | Cl7 | 109.784 | |
C1 | C2 | Cl8 | 109.784 | C2 | C1 | Cl3 | 109.784 | |
C2 | C1 | Cl4 | 109.784 | C2 | C1 | Cl5 | 109.784 | |
Cl3 | C1 | Cl4 | 109.156 | Cl3 | C1 | Cl5 | 109.156 | |
Cl4 | C1 | Cl5 | 109.156 | Cl6 | C2 | Cl7 | 109.156 | |
Cl6 | C2 | Cl8 | 109.156 | Cl7 | C2 | Cl8 | 109.156 |