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 | -277.586772 |
Energy at 298.15K | |
HF Energy | -276.941927 |
Nuclear repulsion energy | 131.563115 |
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' | 3180 | 3037 | ||||
2 | A' | 3106 | 2966 | ||||
3 | A' | 3085 | 2945 | ||||
4 | A' | 1532 | 1463 | ||||
5 | A' | 1482 | 1415 | ||||
6 | A' | 1428 | 1363 | ||||
7 | A' | 1192 | 1138 | ||||
8 | A' | 1171 | 1118 | ||||
9 | A' | 893 | 852 | ||||
10 | A' | 564 | 539 | ||||
11 | A' | 461 | 440 | ||||
12 | A" | 3176 | 3032 | ||||
13 | A" | 1533 | 1464 | ||||
14 | A" | 1437 | 1372 | ||||
15 | A" | 1192 | 1138 | ||||
16 | A" | 987 | 942 | ||||
17 | A" | 381 | 364 | ||||
18 | A" | 265 | 253 |
A | B | C |
---|---|---|
0.30939 | 0.29930 | 0.17083 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.369 | 0.000 |
C2 | -1.332 | -0.331 | 0.000 |
H3 | -0.061 | 1.465 | 0.000 |
F4 | 0.723 | -0.010 | 1.110 |
F5 | 0.723 | -0.010 | -1.110 |
H6 | -1.158 | -1.412 | 0.000 |
H7 | -1.902 | -0.055 | 0.894 |
H8 | -1.902 | -0.055 | -0.894 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5049 | 1.0974 | 1.3779 | 1.3779 | 2.1249 | 2.1443 | 2.1443 | C2 | 1.5049 | 2.2001 | 2.3578 | 2.3578 | 1.0954 | 1.0955 | 1.0955 | H3 | 1.0974 | 2.2001 | 2.0055 | 2.0055 | 3.0793 | 2.5496 | 2.5496 | F4 | 1.3779 | 2.3578 | 2.0055 | 2.2199 | 2.5957 | 2.6346 | 3.3031 | F5 | 1.3779 | 2.3578 | 2.0055 | 2.2199 | 2.5957 | 3.3031 | 2.6346 | H6 | 2.1249 | 1.0954 | 3.0793 | 2.5957 | 2.5957 | 1.7873 | 1.7873 | H7 | 2.1443 | 1.0955 | 2.5496 | 2.6346 | 3.3031 | 1.7873 | 1.7880 | H8 | 2.1443 | 1.0955 | 2.5496 | 3.3031 | 2.6346 | 1.7873 | 1.7880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.577 | C1 | C2 | H7 | 110.098 | |
C1 | C2 | H8 | 110.098 | C2 | C1 | H3 | 114.534 | |
C2 | C1 | F4 | 109.670 | C2 | C1 | F5 | 109.670 | |
H3 | C1 | F4 | 107.693 | H3 | C1 | F5 | 107.693 | |
F4 | C1 | F5 | 107.318 | H6 | C2 | H7 | 109.329 | |
H6 | C2 | H8 | 109.329 | H7 | C2 | H8 | 109.390 |
Electronic state