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 | -1879.414097 |
Energy at 298.15K | -1879.413697 |
HF Energy | -1878.842542 |
Nuclear repulsion energy | 422.620568 |
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 | 1173 | 1096 | 0.00 | |||
2 | A1 | 417 | 390 | 0.00 | |||
3 | A1 | 183 | 171 | 0.00 | |||
4 | B1 | 24 | 22 | 0.00 | |||
5 | B2 | 752 | 703 | 167.90 | |||
6 | B2 | 310 | 289 | 5.39 | |||
7 | E | 949 | 886 | 309.92 | |||
7 | E | 949 | 886 | 309.92 | |||
8 | E | 527 | 493 | 12.14 | |||
8 | E | 527 | 493 | 12.14 | |||
9 | E | 105 | 98 | 2.30 | |||
9 | E | 105 | 98 | 2.30 |
A | B | C |
---|---|---|
0.05220 | 0.02860 | 0.02860 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.844 |
B2 | 0.000 | 0.000 | -0.844 |
Cl3 | 0.000 | 1.519 | 1.717 |
Cl4 | 0.000 | -1.519 | 1.717 |
Cl5 | 1.519 | 0.000 | -1.717 |
Cl6 | -1.519 | 0.000 | -1.717 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.6879 | 1.7523 | 1.7523 | 2.9776 | 2.9776 | B2 | 1.6879 | 2.9776 | 2.9776 | 1.7523 | 1.7523 | Cl3 | 1.7523 | 2.9776 | 3.0388 | 4.0505 | 4.0505 | Cl4 | 1.7523 | 2.9776 | 3.0388 | 4.0505 | 4.0505 | Cl5 | 2.9776 | 1.7523 | 4.0505 | 4.0505 | 3.0388 | Cl6 | 2.9776 | 1.7523 | 4.0505 | 4.0505 | 3.0388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 119.874 | B1 | B2 | Cl6 | 119.874 | |
B2 | B1 | Cl3 | 119.874 | B2 | B1 | Cl4 | 119.874 | |
Cl3 | B1 | Cl4 | 120.252 | Cl5 | B2 | Cl6 | 120.252 |