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 | -177.577055 |
Energy at 298.15K | |
HF Energy | -176.961867 |
Nuclear repulsion energy | 67.422626 |
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' | 3281 | 3281 | ||||
2 | A' | 3220 | 3220 | ||||
3 | A' | 3178 | 3178 | ||||
4 | A' | 1701 | 1701 | ||||
5 | A' | 1425 | 1425 | ||||
6 | A' | 1338 | 1338 | ||||
7 | A' | 1182 | 1182 | ||||
8 | A' | 945 | 945 | ||||
9 | A' | 482 | 482 | ||||
10 | A" | 953 | 953 | ||||
11 | A" | 861 | 861 | ||||
12 | A" | 722 | 722 |
A | B | C |
---|---|---|
2.17523 | 0.35286 | 0.30361 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.435 | 0.000 |
C2 | 1.189 | -0.157 | 0.000 |
F3 | -1.147 | -0.266 | 0.000 |
H4 | -0.172 | 1.503 | 0.000 |
H5 | 1.282 | -1.234 | 0.000 |
H6 | 2.078 | 0.456 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3285 | 1.3446 | 1.0816 | 2.1048 | 2.0784 | C2 | 1.3285 | 2.3389 | 2.1466 | 1.0809 | 1.0799 | F3 | 1.3446 | 2.3389 | 2.0206 | 2.6152 | 3.3053 | H4 | 1.0816 | 2.1466 | 2.0206 | 3.0992 | 2.4817 | H5 | 2.1048 | 1.0809 | 2.6152 | 3.0992 | 1.8678 | H6 | 2.0784 | 1.0799 | 3.3053 | 2.4817 | 1.8678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.420 | C1 | C2 | H6 | 118.946 | |
C2 | C1 | F3 | 122.081 | C2 | C1 | H4 | 125.598 | |
F3 | C1 | H4 | 112.321 | H5 | C2 | H6 | 119.634 |