Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1888.479043 |
Energy at 298.15K | -1888.478613 |
HF Energy | -1887.569954 |
Nuclear repulsion energy | 422.926956 |
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 | 1166 | 1105 | 0.00 | |||
2 | A1 | 414 | 392 | 0.00 | |||
3 | A1 | 179 | 170 | 0.00 | |||
4 | B1 | 24 | 23 | 0.00 | |||
5 | B2 | 751 | 711 | 153.61 | |||
6 | B2 | 303 | 287 | 4.51 | |||
7 | E | 950 | 901 | 326.29 | |||
7 | E | 950 | 901 | 326.29 | |||
8 | E | 510 | 483 | 8.51 | |||
8 | E | 510 | 483 | 8.51 | |||
9 | E | 102 | 97 | 1.32 | |||
9 | E | 102 | 97 | 1.32 |
A | B | C |
---|---|---|
0.05267 | 0.02851 | 0.02851 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.845 |
B2 | 0.000 | 0.000 | -0.845 |
Cl3 | 0.000 | 1.513 | 1.723 |
Cl4 | 0.000 | -1.513 | 1.723 |
Cl5 | 1.513 | 0.000 | -1.723 |
Cl6 | -1.513 | 0.000 | -1.723 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.6896 | 1.7494 | 1.7494 | 2.9806 | 2.9806 | B2 | 1.6896 | 2.9806 | 2.9806 | 1.7494 | 1.7494 | Cl3 | 1.7494 | 2.9806 | 3.0255 | 4.0568 | 4.0568 | Cl4 | 1.7494 | 2.9806 | 3.0255 | 4.0568 | 4.0568 | Cl5 | 2.9806 | 1.7494 | 4.0568 | 4.0568 | 3.0255 | Cl6 | 2.9806 | 1.7494 | 4.0568 | 4.0568 | 3.0255 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.149 | B1 | B2 | Cl6 | 120.149 | |
B2 | B1 | Cl3 | 120.149 | B2 | B1 | Cl4 | 120.149 | |
Cl3 | B1 | Cl4 | 119.703 | Cl5 | B2 | Cl6 | 119.703 |