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 | -835.621411 |
Energy at 298.15K | -835.625346 |
HF Energy | -834.711401 |
Nuclear repulsion energy | 322.623635 |
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' | 3196 | 2993 | 7.74 | |||
2 | A' | 1528 | 1431 | 19.15 | |||
3 | A' | 1427 | 1336 | 59.85 | |||
4 | A' | 1337 | 1252 | 138.25 | |||
5 | A' | 1224 | 1147 | 245.78 | |||
6 | A' | 891 | 834 | 28.36 | |||
7 | A' | 832 | 780 | 15.95 | |||
8 | A' | 646 | 605 | 25.69 | |||
9 | A' | 537 | 503 | 6.08 | |||
10 | A' | 364 | 341 | 0.62 | |||
11 | A' | 191 | 179 | 1.60 | |||
12 | A" | 3273 | 3066 | 0.27 | |||
13 | A" | 1365 | 1279 | 146.46 | |||
14 | A" | 1179 | 1104 | 102.37 | |||
15 | A" | 956 | 896 | 11.90 | |||
16 | A" | 531 | 497 | 2.02 | |||
17 | A" | 357 | 334 | 1.16 | |||
18 | A" | 110 | 103 | 3.00 |
A | B | C |
---|---|---|
0.17561 | 0.05995 | 0.05938 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.861 | 0.486 | 0.000 |
C2 | 0.648 | 0.427 | 0.000 |
Cl3 | -1.579 | -1.127 | 0.000 |
H4 | -1.180 | 1.021 | 0.889 |
H5 | -1.180 | 1.021 | -0.889 |
F6 | 1.129 | 1.692 | 0.000 |
F7 | 1.129 | -0.199 | 1.089 |
F8 | 1.129 | -0.199 | -1.089 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5097 | 1.7659 | 1.0858 | 1.0858 | 2.3267 | 2.3697 | 2.3697 | C2 | 1.5097 | 2.7155 | 2.1181 | 2.1181 | 1.3536 | 1.3452 | 1.3452 | Cl3 | 1.7659 | 2.7155 | 2.3589 | 2.3589 | 3.9092 | 3.0632 | 3.0632 | H4 | 1.0858 | 2.1181 | 2.3589 | 1.7780 | 2.5640 | 2.6200 | 3.2767 | H5 | 1.0858 | 2.1181 | 2.3589 | 1.7780 | 2.5640 | 3.2767 | 2.6200 | F6 | 2.3267 | 1.3536 | 3.9092 | 2.5640 | 2.5640 | 2.1822 | 2.1822 | F7 | 2.3697 | 1.3452 | 3.0632 | 2.6200 | 3.2767 | 2.1822 | 2.1780 | F8 | 2.3697 | 1.3452 | 3.0632 | 3.2767 | 2.6200 | 2.1822 | 2.1780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.574 | C1 | C2 | F7 | 112.084 | |
C1 | C2 | F8 | 112.084 | C2 | C1 | Cl3 | 111.755 | |
C2 | C1 | H4 | 108.280 | C2 | C1 | H5 | 108.280 | |
Cl3 | C1 | H4 | 109.293 | Cl3 | C1 | H5 | 109.293 | |
H4 | C1 | H5 | 109.918 | F6 | C2 | F7 | 107.915 | |
F6 | C2 | F8 | 107.915 | F7 | C2 | F8 | 108.106 |