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 | -1194.512430 |
Energy at 298.15K | -1194.513087 |
HF Energy | -1193.573409 |
Nuclear repulsion energy | 351.722449 |
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 | 1856 | 1745 | 157.17 | |||
2 | A1 | 1071 | 1007 | 193.05 | |||
3 | A1 | 644 | 605 | 3.76 | |||
4 | A1 | 445 | 418 | 0.84 | |||
5 | A1 | 262 | 246 | 0.10 | |||
6 | A2 | 161 | 151 | 0.00 | |||
7 | B1 | 621 | 584 | 11.05 | |||
8 | B1 | 333 | 313 | 0.00 | |||
9 | B2 | 1413 | 1328 | 145.95 | |||
10 | B2 | 1026 | 965 | 113.60 | |||
11 | B2 | 470 | 442 | 0.51 | |||
12 | B2 | 188 | 177 | 2.70 |
A | B | C |
---|---|---|
0.08479 | 0.07269 | 0.03914 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.101 |
C2 | 0.000 | 0.000 | -0.237 |
F3 | 0.000 | 1.087 | 1.837 |
F4 | 0.000 | -1.087 | 1.837 |
Cl5 | 0.000 | 1.484 | -1.125 |
Cl6 | 0.000 | -1.484 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3380 | 1.3125 | 1.3125 | 2.6750 | 2.6750 | C2 | 1.3380 | 2.3414 | 2.3414 | 1.7290 | 1.7290 | F3 | 1.3125 | 2.3414 | 2.1737 | 2.9882 | 3.9216 | F4 | 1.3125 | 2.3414 | 2.1737 | 3.9216 | 2.9882 | Cl5 | 2.6750 | 1.7290 | 2.9882 | 3.9216 | 2.9673 | Cl6 | 2.6750 | 1.7290 | 3.9216 | 2.9882 | 2.9673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.898 | C1 | C2 | Cl6 | 120.898 | |
C2 | C1 | F3 | 124.100 | C2 | C1 | F4 | 124.100 | |
F3 | C1 | F4 | 111.799 | Cl5 | C2 | Cl6 | 118.204 |