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 | -546.178092 |
Energy at 298.15K | -546.179730 |
HF Energy | -545.349062 |
Nuclear repulsion energy | 327.848089 |
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' | 1760 | 1722 | ||||
2 | A' | 1295 | 1267 | ||||
3 | A' | 1262 | 1235 | ||||
4 | A' | 1099 | 1076 | ||||
5 | A' | 748 | 732 | ||||
6 | A' | 646 | 632 | ||||
7 | A' | 562 | 550 | ||||
8 | A' | 404 | 396 | ||||
9 | A' | 364 | 356 | ||||
10 | A' | 205 | 200 | ||||
11 | A" | 1257 | 1231 | ||||
12 | A" | 721 | 706 | ||||
13 | A" | 486 | 476 | ||||
14 | A" | 222 | 217 | ||||
15 | A" | 35 | 34 |
A | B | C |
---|---|---|
0.11958 | 0.08058 | 0.06593 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.081 | 0.583 | 0.000 |
C2 | -0.324 | -0.901 | 0.000 |
O3 | -1.446 | -1.375 | 0.000 |
F4 | -1.051 | 1.355 | 0.000 |
F5 | 0.833 | 0.872 | 1.115 |
F6 | 0.833 | 0.872 | -1.115 |
F7 | 0.833 | -1.665 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5385 | 2.4828 | 1.3699 | 1.3753 | 1.3753 | 2.3705 | C2 | 1.5385 | 1.2175 | 2.3700 | 2.3925 | 2.3925 | 1.3862 | O3 | 2.4828 | 1.2175 | 2.7580 | 3.3884 | 3.3884 | 2.2966 | F4 | 1.3699 | 2.3700 | 2.7580 | 2.2416 | 2.2416 | 3.5590 | F5 | 1.3753 | 2.3925 | 3.3884 | 2.2416 | 2.2298 | 2.7709 | F6 | 1.3753 | 2.3925 | 3.3884 | 2.2416 | 2.2298 | 2.7709 | F7 | 2.3705 | 1.3862 | 2.2966 | 3.5590 | 2.7709 | 2.7709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 128.174 | C1 | C2 | F7 | 108.177 | |
C2 | C1 | F4 | 109.013 | C2 | C1 | F5 | 110.263 | |
C2 | C1 | F6 | 110.263 | O3 | C2 | F7 | 123.650 | |
F4 | C1 | F5 | 109.481 | F4 | C1 | F6 | 109.481 | |
F5 | C1 | F6 | 108.325 |