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 | -636.595969 |
Energy at 298.15K | -636.598315 |
HF Energy | -635.850300 |
Nuclear repulsion energy | 149.472461 |
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' | 3348 | 3348 | 0.07 | |||
2 | A' | 3240 | 3240 | 3.59 | |||
3 | A' | 1762 | 1762 | 140.77 | |||
4 | A' | 1441 | 1441 | 5.48 | |||
5 | A' | 1253 | 1253 | 200.68 | |||
6 | A' | 989 | 989 | 32.63 | |||
7 | A' | 723 | 723 | 43.48 | |||
8 | A' | 445 | 445 | 2.27 | |||
9 | A' | 382 | 382 | 0.05 | |||
10 | A" | 866 | 866 | 63.37 | |||
11 | A" | 742 | 742 | 0.30 | |||
12 | A" | 535 | 535 | 0.27 |
A | B | C |
---|---|---|
0.35760 | 0.16929 | 0.11490 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.452 | 0.000 |
C2 | -1.019 | 1.298 | 0.000 |
F3 | 1.263 | 0.852 | 0.000 |
Cl4 | -0.140 | -1.263 | 0.000 |
H5 | -0.822 | 2.361 | 0.000 |
H6 | -2.036 | 0.938 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3247 | 1.3245 | 1.7210 | 2.0788 | 2.0936 | C2 | 1.3247 | 2.3251 | 2.7078 | 1.0815 | 1.0788 | F3 | 1.3245 | 2.3251 | 2.5385 | 2.5737 | 3.3001 | Cl4 | 1.7210 | 2.7078 | 2.5385 | 3.6881 | 2.9051 | H5 | 2.0788 | 1.0815 | 2.5737 | 3.6881 | 1.8709 | H6 | 2.0936 | 1.0788 | 3.3001 | 2.9051 | 1.8709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.182 | C1 | C2 | H6 | 120.818 | |
C2 | C1 | F3 | 122.730 | C2 | C1 | Cl4 | 125.003 | |
F3 | C1 | Cl4 | 112.268 | H5 | C2 | H6 | 120.000 |