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 | -834.689971 |
Energy at 298.15K | |
HF Energy | -833.662908 |
Nuclear repulsion energy | 297.974481 |
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' | 1993 | 1993 | 79.20 | |||
2 | A' | 1465 | 1465 | 184.78 | |||
3 | A' | 1328 | 1328 | 230.40 | |||
4 | A' | 1151 | 1151 | 262.35 | |||
5 | A' | 751 | 751 | 3.84 | |||
6 | A' | 556 | 556 | 1.21 | |||
7 | A' | 495 | 495 | 0.81 | |||
8 | A' | 361 | 361 | 1.64 | |||
9 | A' | 201 | 201 | 2.89 | |||
10 | A" | 668 | 668 | 3.17 | |||
11 | A" | 420 | 420 | 1.74 | |||
12 | A" | 187 | 187 | 0.06 |
A | B | C |
---|---|---|
0.15434 | 0.07695 | 0.05135 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.677 | -0.655 | 0.000 |
C2 | 0.000 | 0.465 | 0.000 |
F3 | -1.972 | -0.708 | 0.000 |
F4 | -0.137 | -1.832 | 0.000 |
F5 | -0.627 | 1.619 | 0.000 |
Cl6 | 1.687 | 0.554 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3086 | 1.2959 | 1.2946 | 2.2746 | 2.6556 | C2 | 1.3086 | 2.2944 | 2.3007 | 1.3133 | 1.6897 | F3 | 1.2959 | 2.2944 | 2.1511 | 2.6881 | 3.8708 | F4 | 1.2946 | 2.3007 | 2.1511 | 3.4853 | 3.0038 | F5 | 2.2746 | 1.3133 | 2.6881 | 3.4853 | 2.5472 | Cl6 | 2.6556 | 1.6897 | 3.8708 | 3.0038 | 2.5472 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.347 | C1 | C2 | Cl6 | 124.188 | |
C2 | C1 | F3 | 123.511 | C2 | C1 | F4 | 124.211 | |
F3 | C1 | F4 | 112.278 | F5 | C2 | Cl6 | 115.465 |