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 | -1195.709384 |
Energy at 298.15K | |
HF Energy | -1195.408356 |
Nuclear repulsion energy | 350.513709 |
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 | 1769 | 1769 | 13.71 | |||
2 | A1 | 1171 | 1171 | 353.78 | |||
3 | A1 | 570 | 570 | 0.41 | |||
4 | A1 | 333 | 333 | 2.65 | |||
5 | A1 | 169 | 169 | 1.09 | |||
6 | A2 | 532 | 532 | 0.00 | |||
7 | A2 | 146 | 146 | 0.00 | |||
8 | B1 | 338 | 338 | 0.54 | |||
9 | B2 | 1205 | 1205 | 22.88 | |||
10 | B2 | 968 | 968 | 180.37 | |||
11 | B2 | 436 | 436 | 0.22 | |||
12 | B2 | 417 | 417 | 0.68 |
A | B | C |
---|---|---|
0.10265 | 0.06160 | 0.03850 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 0.405 |
C2 | 0.000 | -0.668 | 0.405 |
F3 | 0.000 | 1.329 | 1.572 |
F4 | 0.000 | -1.329 | 1.572 |
Cl5 | 0.000 | 1.673 | -0.975 |
Cl6 | 0.000 | -1.673 | -0.975 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3366 | 1.3412 | 2.3135 | 1.7066 | 2.7177 | C2 | 1.3366 | 2.3135 | 1.3412 | 2.7177 | 1.7066 | F3 | 1.3412 | 2.3135 | 2.6584 | 2.5695 | 3.9369 | F4 | 2.3135 | 1.3412 | 2.6584 | 3.9369 | 2.5695 | Cl5 | 1.7066 | 2.7177 | 2.5695 | 3.9369 | 3.3467 | Cl6 | 2.7177 | 1.7066 | 3.9369 | 2.5695 | 3.3467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.522 | C1 | C2 | Cl6 | 126.079 | |
C2 | C1 | F3 | 119.522 | C2 | C1 | Cl5 | 126.079 | |
F3 | C1 | Cl5 | 114.399 | F4 | C2 | Cl6 | 114.399 |