Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -177.567229 |
Energy at 298.15K | |
HF Energy | -176.950256 |
Nuclear repulsion energy | 67.457662 |
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' | 3277 | 3234 | ||||
2 | A' | 3216 | 3174 | ||||
3 | A' | 3172 | 3131 | ||||
4 | A' | 1693 | 1671 | ||||
5 | A' | 1416 | 1398 | ||||
6 | A' | 1333 | 1315 | ||||
7 | A' | 1178 | 1162 | ||||
8 | A' | 941 | 928 | ||||
9 | A' | 481 | 475 | ||||
10 | A" | 952 | 940 | ||||
11 | A" | 870 | 859 | ||||
12 | A" | 723 | 714 |
A | B | C |
---|---|---|
2.17014 | 0.35372 | 0.30414 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.436 | 0.000 |
C2 | 1.188 | -0.158 | 0.000 |
F3 | -1.146 | -0.265 | 0.000 |
H4 | -0.176 | 1.504 | 0.000 |
H5 | 1.281 | -1.236 | 0.000 |
H6 | 2.078 | 0.454 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3282 | 1.3432 | 1.0829 | 2.1064 | 2.0783 | C2 | 1.3282 | 2.3359 | 2.1504 | 1.0818 | 1.0807 | F3 | 1.3432 | 2.3359 | 2.0182 | 2.6136 | 3.3031 | H4 | 1.0829 | 2.1504 | 2.0182 | 3.1037 | 2.4866 | H5 | 2.1064 | 1.0818 | 2.6136 | 3.1037 | 1.8688 | H6 | 2.0783 | 1.0807 | 3.3031 | 2.4866 | 1.8688 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.523 | C1 | C2 | H6 | 118.895 | |
C2 | C1 | F3 | 121.946 | C2 | C1 | H4 | 125.917 | |
F3 | C1 | H4 | 112.138 | H5 | C2 | H6 | 119.582 |