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 | -1888.227154 |
Energy at 298.15K | -1888.226748 |
HF Energy | -1887.458097 |
Nuclear repulsion energy | 424.490009 |
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 | 1185 | 1112 | 0.00 | |||
2 | A1 | 423 | 397 | 0.00 | |||
3 | A1 | 181 | 170 | 0.00 | |||
4 | B1 | 23 | 22 | 0.00 | |||
5 | B2 | 769 | 721 | 169.15 | |||
6 | B2 | 309 | 290 | 5.13 | |||
7 | E | 977 | 917 | 335.11 | |||
7 | E | 977 | 917 | 335.11 | |||
8 | E | 520 | 488 | 9.87 | |||
8 | E | 520 | 488 | 9.87 | |||
9 | E | 104 | 98 | 1.42 | |||
9 | E | 104 | 98 | 1.42 |
A | B | C |
---|---|---|
0.05311 | 0.02870 | 0.02870 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.775 |
B2 | 0.000 | 0.000 | -0.775 |
Cl3 | 0.000 | 1.491 | 1.643 |
Cl4 | 0.000 | -1.491 | 1.643 |
Cl5 | 1.491 | 0.000 | -1.643 |
Cl6 | -1.491 | 0.000 | -1.643 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.5508 | 1.7248 | 1.7248 | 2.8408 | 2.8408 | B2 | 1.5508 | 2.8408 | 2.8408 | 1.7248 | 1.7248 | Cl3 | 1.7248 | 2.8408 | 2.9815 | 3.9039 | 3.9039 | Cl4 | 1.7248 | 2.8408 | 2.9815 | 3.9039 | 3.9039 | Cl5 | 2.8408 | 1.7248 | 3.9039 | 3.9039 | 2.9815 | Cl6 | 2.8408 | 1.7248 | 3.9039 | 3.9039 | 2.9815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.194 | B1 | B2 | Cl6 | 120.194 | |
B2 | B1 | Cl3 | 120.194 | B2 | B1 | Cl4 | 120.194 | |
Cl3 | B1 | Cl4 | 119.611 | Cl5 | B2 | Cl6 | 119.611 |