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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1195.889872 |
Energy at 298.15K | |
HF Energy | -1195.527621 |
Nuclear repulsion energy | 352.572484 |
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 | 1792 | 1792 | 177.78 | |||
2 | A1 | 1046 | 1046 | 190.39 | |||
3 | A1 | 633 | 633 | 3.20 | |||
4 | A1 | 438 | 438 | 0.38 | |||
5 | A1 | 266 | 266 | 0.29 | |||
6 | A2 | 156 | 156 | 0.00 | |||
7 | B1 | 607 | 607 | 11.16 | |||
8 | B1 | 329 | 329 | 0.16 | |||
9 | B2 | 1344 | 1344 | 151.07 | |||
10 | B2 | 983 | 983 | 142.03 | |||
11 | B2 | 462 | 462 | 0.97 | |||
12 | B2 | 189 | 189 | 2.68 |
A | B | C |
---|---|---|
0.08537 | 0.07298 | 0.03934 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.098 |
C2 | 0.000 | 0.000 | -0.234 |
F3 | 0.000 | 1.088 | 1.833 |
F4 | 0.000 | -1.088 | 1.833 |
Cl5 | 0.000 | 1.477 | -1.123 |
Cl6 | 0.000 | -1.477 | -1.123 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3313 | 1.3131 | 1.3131 | 2.6669 | 2.6669 | C2 | 1.3313 | 2.3356 | 2.3356 | 1.7238 | 1.7238 | F3 | 1.3131 | 2.3356 | 2.1756 | 2.9817 | 3.9135 | F4 | 1.3131 | 2.3356 | 2.1756 | 3.9135 | 2.9817 | Cl5 | 2.6669 | 1.7238 | 2.9817 | 3.9135 | 2.9533 | Cl6 | 2.6669 | 1.7238 | 3.9135 | 2.9817 | 2.9533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.062 | C1 | C2 | Cl6 | 121.062 | |
C2 | C1 | F3 | 124.062 | C2 | C1 | F4 | 124.062 | |
F3 | C1 | F4 | 111.876 | Cl5 | C2 | Cl6 | 117.876 |