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 | -1888.378920 |
Energy at 298.15K | -1888.378358 |
HF Energy | -1887.561707 |
Nuclear repulsion energy | 418.512791 |
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 | 1151 | 1108 | ||||
2 | A1 | 401 | 386 | ||||
3 | A1 | 170 | 163 | ||||
4 | B1 | 19 | 18 | ||||
5 | B2 | 725 | 698 | ||||
6 | B2 | 287 | 276 | ||||
7 | E | 923 | 888 | ||||
7 | E | 923 | 888 | ||||
8 | E | 490 | 472 | ||||
8 | E | 490 | 472 | ||||
9 | E | 95 | 91 | ||||
9 | E | 95 | 91 |
A | B | C |
---|---|---|
0.05159 | 0.02792 | 0.02792 |
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 | 1.528 | 1.742 |
Cl4 | 0.000 | -1.528 | 1.742 |
Cl5 | 1.528 | 0.000 | -1.742 |
Cl6 | -1.528 | 0.000 | -1.742 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.7068 | 1.7679 | 1.7679 | 3.0120 | 3.0120 | B2 | 1.7068 | 3.0120 | 3.0120 | 1.7679 | 1.7679 | Cl3 | 1.7679 | 3.0120 | 3.0568 | 4.1000 | 4.1000 | Cl4 | 1.7679 | 3.0120 | 3.0568 | 4.1000 | 4.1000 | Cl5 | 3.0120 | 1.7679 | 4.1000 | 4.1000 | 3.0568 | Cl6 | 3.0120 | 1.7679 | 4.1000 | 4.1000 | 3.0568 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.172 | B1 | B2 | Cl6 | 120.172 | |
B2 | B1 | Cl3 | 120.172 | B2 | B1 | Cl4 | 120.172 | |
Cl3 | B1 | Cl4 | 119.656 | Cl5 | B2 | Cl6 | 119.656 |