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 | -2836.477167 |
Energy at 298.15K | |
HF Energy | -2835.971748 |
Nuclear repulsion energy | 1018.129012 |
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 | 984 | 984 | 0.00 | 3.49 | 0.22 | 0.36 |
2 | A1g | 438 | 438 | 0.00 | 23.38 | 0.03 | 0.05 |
3 | A1g | 224 | 224 | 0.00 | 1.22 | 0.54 | 0.70 |
4 | A1u | 85 | 85 | 0.00 | 0.00 | 0.00 | 0.00 |
5 | A2u | 691 | 691 | 55.16 | 0.00 | 0.37 | 0.54 |
6 | A2u | 382 | 382 | 0.81 | 0.00 | 0.00 | 0.00 |
7 | Eg | 860 | 860 | 0.00 | 9.61 | 0.75 | 0.86 |
7 | Eg | 860 | 860 | 0.00 | 9.60 | 0.75 | 0.86 |
8 | Eg | 344 | 344 | 0.00 | 6.44 | 0.75 | 0.86 |
8 | Eg | 344 | 344 | 0.00 | 6.44 | 0.75 | 0.86 |
9 | Eg | 225 | 225 | 0.00 | 3.02 | 0.75 | 0.86 |
9 | Eg | 225 | 225 | 0.00 | 3.02 | 0.75 | 0.86 |
10 | Eu | 790 | 790 | 206.36 | 0.00 | 0.00 | 0.00 |
10 | Eu | 790 | 790 | 206.38 | 0.00 | 0.00 | 0.00 |
11 | Eu | 280 | 280 | 0.00 | 0.00 | 0.00 | 0.00 |
11 | Eu | 280 | 280 | 0.00 | 0.00 | 0.00 | 0.00 |
12 | Eu | 166 | 166 | 0.12 | 0.00 | 0.00 | 0.00 |
12 | Eu | 166 | 166 | 0.12 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.02881 | 0.02364 | 0.02364 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.791 |
C2 | 0.000 | 0.000 | -0.791 |
Cl3 | 0.000 | 1.670 | 1.390 |
Cl4 | -1.446 | -0.835 | 1.390 |
Cl5 | 1.446 | -0.835 | 1.390 |
Cl6 | 0.000 | -1.670 | -1.390 |
Cl7 | -1.446 | 0.835 | -1.390 |
Cl8 | 1.446 | 0.835 | -1.390 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5818 | 1.7744 | 1.7744 | 1.7744 | 2.7471 | 2.7471 | 2.7471 | C2 | 1.5818 | 2.7471 | 2.7471 | 2.7471 | 1.7744 | 1.7744 | 1.7744 | Cl3 | 1.7744 | 2.7471 | 2.8926 | 2.8926 | 4.3461 | 3.2437 | 3.2437 | Cl4 | 1.7744 | 2.7471 | 2.8926 | 2.8926 | 3.2437 | 3.2437 | 4.3461 | Cl5 | 1.7744 | 2.7471 | 2.8926 | 2.8926 | 3.2437 | 4.3461 | 3.2437 | Cl6 | 2.7471 | 1.7744 | 4.3461 | 3.2437 | 3.2437 | 2.8926 | 2.8926 | Cl7 | 2.7471 | 1.7744 | 3.2437 | 3.2437 | 4.3461 | 2.8926 | 2.8926 | Cl8 | 2.7471 | 1.7744 | 3.2437 | 4.3461 | 3.2437 | 2.8926 | 2.8926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.746 | C1 | C2 | Cl7 | 109.746 | |
C1 | C2 | Cl8 | 109.746 | C2 | C1 | Cl3 | 109.746 | |
C2 | C1 | Cl4 | 109.746 | C2 | C1 | Cl5 | 109.746 | |
Cl3 | C1 | Cl4 | 109.195 | Cl3 | C1 | Cl5 | 109.195 | |
Cl4 | C1 | Cl5 | 109.195 | Cl6 | C2 | Cl7 | 109.195 | |
Cl6 | C2 | Cl8 | 109.195 | Cl7 | C2 | Cl8 | 109.195 |