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 | -636.741176 |
Energy at 298.15K | -636.743505 |
HF Energy | -635.885686 |
Nuclear repulsion energy | 146.026440 |
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' | 3321 | 3097 | 6.22 | |||
2 | A' | 3281 | 3060 | 5.64 | |||
3 | A' | 1779 | 1659 | 58.97 | |||
4 | A' | 1404 | 1309 | 23.34 | |||
5 | A' | 1301 | 1213 | 39.89 | |||
6 | A' | 1120 | 1044 | 79.95 | |||
7 | A' | 838 | 782 | 15.35 | |||
8 | A' | 678 | 633 | 21.16 | |||
9 | A' | 201 | 188 | 1.50 | |||
10 | A" | 933 | 870 | 0.10 | |||
11 | A" | 792 | 738 | 41.48 | |||
12 | A" | 471 | 439 | 7.29 |
A | B | C |
---|---|---|
0.56020 | 0.12434 | 0.10175 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.862 | 0.000 |
C2 | 1.243 | 0.420 | 0.000 |
Cl3 | -1.373 | -0.170 | 0.000 |
F4 | 1.554 | -0.865 | 0.000 |
H5 | -0.200 | 1.912 | 0.000 |
H6 | 2.091 | 1.076 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3188 | 1.7173 | 2.3237 | 1.0689 | 2.1019 | C2 | 1.3188 | 2.6812 | 1.3229 | 2.0750 | 1.0724 | Cl3 | 1.7173 | 2.6812 | 3.0087 | 2.3896 | 3.6811 | F4 | 2.3237 | 1.3229 | 3.0087 | 3.2850 | 2.0146 | H5 | 1.0689 | 2.0750 | 2.3896 | 3.2850 | 2.4384 | H6 | 2.1019 | 1.0724 | 3.6811 | 2.0146 | 2.4384 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.196 | C1 | C2 | H6 | 122.713 | |
C2 | C1 | Cl3 | 123.506 | C2 | C1 | H5 | 120.338 | |
Cl3 | C1 | H5 | 116.156 | F4 | C2 | H6 | 114.091 |