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 | -1888.291434 |
Energy at 298.15K | -1888.290986 |
HF Energy | -1887.553299 |
Nuclear repulsion energy | 420.145875 |
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 | 1177 | 1126 | 0.00 | |||
2 | A1 | 414 | 396 | 0.00 | |||
3 | A1 | 176 | 168 | 0.00 | |||
4 | B1 | 23 | 22 | 0.00 | |||
5 | B2 | 755 | 723 | 176.53 | |||
6 | B2 | 297 | 285 | 5.68 | |||
7 | E | 970 | 928 | 332.54 | |||
7 | E | 970 | 928 | 332.54 | |||
8 | E | 509 | 487 | 9.31 | |||
8 | E | 509 | 487 | 9.31 | |||
9 | E | 99 | 95 | 1.22 | |||
9 | E | 99 | 95 | 1.22 |
A | B | C |
---|---|---|
0.05210 | 0.02809 | 0.02809 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.854 |
B2 | 0.000 | 0.000 | -0.854 |
Cl3 | 0.000 | 1.521 | 1.738 |
Cl4 | 0.000 | -1.521 | 1.738 |
Cl5 | 1.521 | 0.000 | -1.738 |
Cl6 | -1.521 | 0.000 | -1.738 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.7076 | 1.7590 | 1.7590 | 3.0047 | 3.0047 | B2 | 1.7076 | 3.0047 | 3.0047 | 1.7590 | 1.7590 | Cl3 | 1.7590 | 3.0047 | 3.0419 | 4.0868 | 4.0868 | Cl4 | 1.7590 | 3.0047 | 3.0419 | 4.0868 | 4.0868 | Cl5 | 3.0047 | 1.7590 | 4.0868 | 4.0868 | 3.0419 | Cl6 | 3.0047 | 1.7590 | 4.0868 | 4.0868 | 3.0419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.158 | B1 | B2 | Cl6 | 120.158 | |
B2 | B1 | Cl3 | 120.158 | B2 | B1 | Cl4 | 120.158 | |
Cl3 | B1 | Cl4 | 119.684 | Cl5 | B2 | Cl6 | 119.684 |