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 | D2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1888.318064 |
Energy at 298.15K | -1888.317574 |
HF Energy | -1887.553267 |
Nuclear repulsion energy | 419.449051 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1167 | 1142 | ||||
2 | A1 | 410 | 401 | ||||
3 | A1 | 174 | 171 | ||||
4 | B1 | 22 | 22 | ||||
5 | B2 | 746 | 731 | ||||
6 | B2 | 294 | 288 | ||||
7 | E | 958 | 937 | ||||
7 | E | 958 | 937 | ||||
8 | E | 500 | 490 | ||||
8 | E | 500 | 490 | ||||
9 | E | 97 | 95 | ||||
9 | E | 97 | 95 |
A | B | C |
---|---|---|
0.05188 | 0.02802 | 0.02802 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.853 |
B2 | 0.000 | 0.000 | -0.853 |
Cl3 | 0.000 | 1.524 | 1.739 |
Cl4 | 0.000 | -1.524 | 1.739 |
Cl5 | 1.524 | 0.000 | -1.739 |
Cl6 | -1.524 | 0.000 | -1.739 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.7065 | 1.7630 | 1.7630 | 3.0073 | 3.0073 | B2 | 1.7065 | 3.0073 | 3.0073 | 1.7630 | 1.7630 | Cl3 | 1.7630 | 3.0073 | 3.0484 | 4.0922 | 4.0922 | Cl4 | 1.7630 | 3.0073 | 3.0484 | 4.0922 | 4.0922 | Cl5 | 3.0073 | 1.7630 | 4.0922 | 4.0922 | 3.0484 | Cl6 | 3.0073 | 1.7630 | 4.0922 | 4.0922 | 3.0484 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.169 | B1 | B2 | Cl6 | 120.169 | |
B2 | B1 | Cl3 | 120.169 | B2 | B1 | Cl4 | 120.169 | |
Cl3 | B1 | Cl4 | 119.662 | Cl5 | B2 | Cl6 | 119.662 |