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 | -2836.316799 |
Energy at 298.15K | |
HF Energy | -2835.939813 |
Nuclear repulsion energy | 1013.928384 |
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 | 978 | 927 | 0.00 | |||
2 | A1g | 438 | 416 | 0.00 | |||
3 | A1g | 227 | 215 | 0.00 | |||
4 | A1u | 87 | 82 | 0.00 | |||
5 | A2u | 693 | 657 | 65.23 | |||
6 | A2u | 387 | 367 | 0.99 | |||
7 | Eg | 869 | 825 | 0.00 | |||
7 | Eg | 869 | 824 | 0.00 | |||
8 | Eg | 346 | 328 | 0.00 | |||
8 | Eg | 346 | 328 | 0.00 | |||
9 | Eg | 229 | 217 | 0.00 | |||
9 | Eg | 229 | 217 | 0.00 | |||
10 | Eu | 786 | 745 | 227.84 | |||
10 | Eu | 786 | 745 | 227.83 | |||
11 | Eu | 287 | 272 | 0.02 | |||
11 | Eu | 287 | 272 | 0.02 | |||
12 | Eu | 168 | 160 | 0.28 | |||
12 | Eu | 168 | 160 | 0.28 |
A | B | C |
---|---|---|
0.02858 | 0.02344 | 0.02344 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.794 |
C2 | 0.000 | 0.000 | -0.794 |
Cl3 | 0.000 | 1.677 | 1.396 |
Cl4 | -1.452 | -0.838 | 1.396 |
Cl5 | 1.452 | -0.838 | 1.396 |
Cl6 | 0.000 | -1.677 | -1.396 |
Cl7 | -1.452 | 0.838 | -1.396 |
Cl8 | 1.452 | 0.838 | -1.396 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5874 | 1.7818 | 1.7818 | 1.7818 | 2.7583 | 2.7583 | 2.7583 | C2 | 1.5874 | 2.7583 | 2.7583 | 2.7583 | 1.7818 | 1.7818 | 1.7818 | Cl3 | 1.7818 | 2.7583 | 2.9043 | 2.9043 | 4.3642 | 3.2575 | 3.2575 | Cl4 | 1.7818 | 2.7583 | 2.9043 | 2.9043 | 3.2575 | 3.2575 | 4.3642 | Cl5 | 1.7818 | 2.7583 | 2.9043 | 2.9043 | 3.2575 | 4.3642 | 3.2575 | Cl6 | 2.7583 | 1.7818 | 4.3642 | 3.2575 | 3.2575 | 2.9043 | 2.9043 | Cl7 | 2.7583 | 1.7818 | 3.2575 | 3.2575 | 4.3642 | 2.9043 | 2.9043 | Cl8 | 2.7583 | 1.7818 | 3.2575 | 4.3642 | 3.2575 | 2.9043 | 2.9043 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.770 | C1 | C2 | Cl7 | 109.770 | |
C1 | C2 | Cl8 | 109.770 | C2 | C1 | Cl3 | 109.770 | |
C2 | C1 | Cl4 | 109.770 | C2 | C1 | Cl5 | 109.770 | |
Cl3 | C1 | Cl4 | 109.170 | Cl3 | C1 | Cl5 | 109.170 | |
Cl4 | C1 | Cl5 | 109.170 | Cl6 | C2 | Cl7 | 109.170 | |
Cl6 | C2 | Cl8 | 109.170 | Cl7 | C2 | Cl8 | 109.170 |