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 | -2834.358406 |
Energy at 298.15K | |
HF Energy | -2832.808449 |
Nuclear repulsion energy | 1019.243151 |
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 | 1033 | 987 | 0.00 | |||
2 | A1g | 444 | 424 | 0.00 | |||
3 | A1g | 226 | 216 | 0.00 | |||
4 | A1u | 88 | 84 | 0.00 | |||
5 | A2u | 705 | 674 | 47.55 | |||
6 | A2u | 385 | 368 | 0.94 | |||
7 | Eg | 902 | 862 | 0.00 | |||
7 | Eg | 902 | 862 | 0.00 | |||
8 | Eg | 349 | 334 | 0.00 | |||
8 | Eg | 349 | 334 | 0.00 | |||
9 | Eg | 228 | 218 | 0.00 | |||
9 | Eg | 228 | 218 | 0.00 | |||
10 | Eu | 823 | 786 | 171.07 | |||
10 | Eu | 823 | 786 | 171.07 | |||
11 | Eu | 283 | 271 | 0.00 | |||
11 | Eu | 283 | 271 | 0.00 | |||
12 | Eu | 168 | 160 | 0.09 | |||
12 | Eu | 168 | 160 | 0.09 |
A | B | C |
---|---|---|
0.02888 | 0.02368 | 0.02368 |
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 | 1.668 | 1.390 |
Cl4 | -1.444 | -0.834 | 1.390 |
Cl5 | 1.444 | -0.834 | 1.390 |
Cl6 | 0.000 | -1.668 | -1.390 |
Cl7 | -1.444 | 0.834 | -1.390 |
Cl8 | 1.444 | 0.834 | -1.390 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5751 | 1.7732 | 1.7732 | 1.7732 | 2.7425 | 2.7425 | 2.7425 | C2 | 1.5751 | 2.7425 | 2.7425 | 2.7425 | 1.7732 | 1.7732 | 1.7732 | Cl3 | 1.7732 | 2.7425 | 2.8888 | 2.8888 | 4.3417 | 3.2411 | 3.2411 | Cl4 | 1.7732 | 2.7425 | 2.8888 | 2.8888 | 3.2411 | 3.2411 | 4.3417 | Cl5 | 1.7732 | 2.7425 | 2.8888 | 2.8888 | 3.2411 | 4.3417 | 3.2411 | Cl6 | 2.7425 | 1.7732 | 4.3417 | 3.2411 | 3.2411 | 2.8888 | 2.8888 | Cl7 | 2.7425 | 1.7732 | 3.2411 | 3.2411 | 4.3417 | 2.8888 | 2.8888 | Cl8 | 2.7425 | 1.7732 | 3.2411 | 4.3417 | 3.2411 | 2.8888 | 2.8888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.846 | C1 | C2 | Cl7 | 109.846 | |
C1 | C2 | Cl8 | 109.846 | C2 | C1 | Cl3 | 109.846 | |
C2 | C1 | Cl4 | 109.846 | C2 | C1 | Cl5 | 109.846 | |
Cl3 | C1 | Cl4 | 109.094 | Cl3 | C1 | Cl5 | 109.094 | |
Cl4 | C1 | Cl5 | 109.094 | Cl6 | C2 | Cl7 | 109.094 | |
Cl6 | C2 | Cl8 | 109.094 | Cl7 | C2 | Cl8 | 109.094 |