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 | -2834.008201 |
Energy at 298.15K | |
HF Energy | -2832.713005 |
Nuclear repulsion energy | 1012.892863 |
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 | 1052 | 1052 | 0.00 | |||
2 | A1g | 441 | 441 | 0.00 | |||
3 | A1g | 224 | 224 | 0.00 | |||
4 | A1u | 84 | 84 | 0.00 | |||
5 | A2u | 699 | 699 | 41.41 | |||
6 | A2u | 382 | 382 | 0.74 | |||
7 | Eg | 885 | 885 | 0.00 | |||
7 | Eg | 885 | 885 | 0.00 | |||
8 | Eg | 347 | 347 | 0.00 | |||
8 | Eg | 347 | 347 | 0.00 | |||
9 | Eg | 228 | 228 | 0.00 | |||
9 | Eg | 228 | 228 | 0.00 | |||
10 | Eu | 808 | 808 | 156.58 | |||
10 | Eu | 808 | 808 | 156.58 | |||
11 | Eu | 284 | 284 | 0.00 | |||
11 | Eu | 284 | 284 | 0.00 | |||
12 | Eu | 167 | 167 | 0.06 | |||
12 | Eu | 167 | 167 | 0.06 |
A | B | C |
---|---|---|
0.02849 | 0.02341 | 0.02341 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.788 |
C2 | 0.000 | 0.000 | -0.788 |
Cl3 | 0.000 | 1.679 | 1.397 |
Cl4 | -1.454 | -0.840 | 1.397 |
Cl5 | 1.454 | -0.840 | 1.397 |
Cl6 | 0.000 | -1.679 | -1.397 |
Cl7 | -1.454 | 0.840 | -1.397 |
Cl8 | 1.454 | 0.840 | -1.397 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5756 | 1.7864 | 1.7864 | 1.7864 | 2.7555 | 2.7555 | 2.7555 | C2 | 1.5756 | 2.7555 | 2.7555 | 2.7555 | 1.7864 | 1.7864 | 1.7864 | Cl3 | 1.7864 | 2.7555 | 2.9087 | 2.9087 | 4.3687 | 3.2596 | 3.2596 | Cl4 | 1.7864 | 2.7555 | 2.9087 | 2.9087 | 3.2596 | 3.2596 | 4.3687 | Cl5 | 1.7864 | 2.7555 | 2.9087 | 2.9087 | 3.2596 | 4.3687 | 3.2596 | Cl6 | 2.7555 | 1.7864 | 4.3687 | 3.2596 | 3.2596 | 2.9087 | 2.9087 | Cl7 | 2.7555 | 1.7864 | 3.2596 | 3.2596 | 4.3687 | 2.9087 | 2.9087 | Cl8 | 2.7555 | 1.7864 | 3.2596 | 4.3687 | 3.2596 | 2.9087 | 2.9087 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.934 | C1 | C2 | Cl7 | 109.934 | |
C1 | C2 | Cl8 | 109.934 | C2 | C1 | Cl3 | 109.934 | |
C2 | C1 | Cl4 | 109.934 | C2 | C1 | Cl5 | 109.934 | |
Cl3 | C1 | Cl4 | 109.005 | Cl3 | C1 | Cl5 | 109.005 | |
Cl4 | C1 | Cl5 | 109.005 | Cl6 | C2 | Cl7 | 109.005 | |
Cl6 | C2 | Cl8 | 109.005 | Cl7 | C2 | Cl8 | 109.005 |