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 | -64.392786 |
Energy at 298.15K | -64.392133 |
HF Energy | -64.178886 |
Nuclear repulsion energy | 82.579501 |
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 | 1139 | 1101 | 0.00 | |||
2 | A1 | 379 | 367 | 0.00 | |||
3 | A1 | 169 | 163 | 0.00 | |||
4 | B1 | 22 | 21 | 0.00 | |||
5 | B2 | 680 | 658 | 170.61 | |||
6 | B2 | 283 | 273 | 6.95 | |||
7 | E | 872 | 843 | 330.26 | |||
7 | E | 872 | 843 | 330.26 | |||
8 | E | 477 | 461 | 11.73 | |||
8 | E | 477 | 461 | 11.73 | |||
9 | E | 102 | 99 | 3.32 | |||
9 | E | 102 | 99 | 3.32 |
A | B | C |
---|---|---|
0.04857 | 0.02645 | 0.02645 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.868 |
B2 | 0.000 | 0.000 | -0.868 |
Cl3 | 0.000 | 1.575 | 1.788 |
Cl4 | 0.000 | -1.575 | 1.788 |
Cl5 | 1.575 | 0.000 | -1.788 |
Cl6 | -1.575 | 0.000 | -1.788 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.7354 | 1.8245 | 1.8245 | 3.0879 | 3.0879 | B2 | 1.7354 | 3.0879 | 3.0879 | 1.8245 | 1.8245 | Cl3 | 1.8245 | 3.0879 | 3.1506 | 4.2134 | 4.2134 | Cl4 | 1.8245 | 3.0879 | 3.1506 | 4.2134 | 4.2134 | Cl5 | 3.0879 | 1.8245 | 4.2134 | 4.2134 | 3.1506 | Cl6 | 3.0879 | 1.8245 | 4.2134 | 4.2134 | 3.1506 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.298 | B1 | B2 | Cl6 | 120.298 | |
B2 | B1 | Cl3 | 120.298 | B2 | B1 | Cl4 | 120.298 | |
Cl3 | B1 | Cl4 | 119.403 | Cl5 | B2 | Cl6 | 119.403 |
Electronic state