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 | -177.530016 |
Energy at 298.15K | |
HF Energy | -176.952277 |
Nuclear repulsion energy | 67.333981 |
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' | 3294 | 3149 | ||||
2 | A' | 3233 | 3090 | ||||
3 | A' | 3190 | 3050 | ||||
4 | A' | 1701 | 1627 | ||||
5 | A' | 1433 | 1370 | ||||
6 | A' | 1349 | 1290 | ||||
7 | A' | 1177 | 1125 | ||||
8 | A' | 940 | 899 | ||||
9 | A' | 484 | 463 | ||||
10 | A" | 933 | 892 | ||||
11 | A" | 766 | 732 | ||||
12 | A" | 703 | 672 |
A | B | C |
---|---|---|
2.15830 | 0.35270 | 0.30316 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.439 | 0.000 |
C2 | 1.189 | -0.151 | 0.000 |
F3 | -1.146 | -0.274 | 0.000 |
H4 | -0.185 | 1.506 | 0.000 |
H5 | 1.284 | -1.228 | 0.000 |
H6 | 2.081 | 0.459 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3276 | 1.3500 | 1.0824 | 2.1046 | 2.0812 | C2 | 1.3276 | 2.3388 | 2.1523 | 1.0815 | 1.0805 | F3 | 1.3500 | 2.3388 | 2.0228 | 2.6112 | 3.3096 | H4 | 1.0824 | 2.1523 | 2.0228 | 3.1036 | 2.4959 | H5 | 2.1046 | 1.0815 | 2.6112 | 3.1036 | 1.8660 | H6 | 2.0812 | 1.0805 | 3.3096 | 2.4959 | 1.8660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.431 | C1 | C2 | H6 | 119.235 | |
C2 | C1 | F3 | 121.725 | C2 | C1 | H4 | 126.219 | |
F3 | C1 | H4 | 112.056 | H5 | C2 | H6 | 119.334 |