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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -834.569443 |
Energy at 298.15K | |
HF Energy | -833.532312 |
Nuclear repulsion energy | 291.552572 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1877 | 1809 | 51.13 | |||
2 | A' | 1347 | 1298 | 154.97 | |||
3 | A' | 1222 | 1177 | 192.37 | |||
4 | A' | 1068 | 1028 | 231.70 | |||
5 | A' | 691 | 665 | 2.31 | |||
6 | A' | 514 | 495 | 1.24 | |||
7 | A' | 461 | 445 | 1.44 | |||
8 | A' | 338 | 326 | 1.46 | |||
9 | A' | 187 | 180 | 2.69 | |||
10 | A" | 550 | 530 | 2.52 | |||
11 | A" | 370 | 357 | 1.80 | |||
12 | A" | 173 | 166 | 0.04 |
A | B | C |
---|---|---|
0.14759 | 0.07378 | 0.04919 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.681 | -0.679 | 0.000 |
C2 | 0.000 | 0.472 | 0.000 |
F3 | -2.008 | -0.743 | 0.000 |
F4 | -0.114 | -1.879 | 0.000 |
F5 | -0.660 | 1.645 | 0.000 |
Cl6 | 1.714 | 0.590 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3374 | 1.3284 | 1.3271 | 2.3236 | 2.7103 | C2 | 1.3374 | 2.3470 | 2.3536 | 1.3457 | 1.7176 | F3 | 1.3284 | 2.3470 | 2.2082 | 2.7417 | 3.9532 | F4 | 1.3271 | 2.3536 | 2.2082 | 3.5655 | 3.0721 | F5 | 2.3236 | 1.3457 | 2.7417 | 3.5655 | 2.5973 | Cl6 | 2.7103 | 1.7176 | 3.9532 | 3.0721 | 2.5973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.000 | C1 | C2 | Cl6 | 124.569 | |
C2 | C1 | F3 | 123.381 | C2 | C1 | F4 | 124.097 | |
F3 | C1 | F4 | 112.522 | F5 | C2 | Cl6 | 115.430 |