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 | -678.952654 |
Energy at 298.15K | -678.956698 |
HF Energy | -678.088657 |
Nuclear repulsion energy | 249.959649 |
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' | 2450 | 2368 | ||||
2 | A' | 1206 | 1166 | ||||
3 | A' | 1173 | 1135 | ||||
4 | A' | 1108 | 1072 | ||||
5 | A' | 818 | 791 | ||||
6 | A' | 735 | 711 | ||||
7 | A' | 520 | 502 | ||||
8 | A' | 415 | 401 | ||||
9 | A' | 276 | 267 | ||||
10 | A" | 2460 | 2378 | ||||
11 | A" | 1198 | 1158 | ||||
12 | A" | 837 | 810 | ||||
13 | A" | 520 | 503 | ||||
14 | A" | 264 | 255 | ||||
15 | A" | 163 | 157 |
A | B | C |
---|---|---|
0.17879 | 0.09991 | 0.09939 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.382 | -0.007 | 0.000 |
P2 | -1.515 | -0.103 | 0.000 |
F3 | 0.878 | 1.251 | 0.000 |
F4 | 0.878 | -0.633 | 1.093 |
F5 | 0.878 | -0.633 | -1.093 |
H6 | -1.640 | 0.862 | -1.043 |
H7 | -1.640 | 0.862 | 1.043 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8993 | 1.3519 | 1.3537 | 1.3537 | 2.4354 | 2.4354 | P2 | 1.8993 | 2.7494 | 2.6833 | 2.6833 | 1.4266 | 1.4266 | F3 | 1.3519 | 2.7494 | 2.1779 | 2.1779 | 2.7530 | 2.7530 | F4 | 1.3537 | 2.6833 | 2.1779 | 2.1860 | 3.6244 | 2.9288 | F5 | 1.3537 | 2.6833 | 2.1779 | 2.1860 | 2.9288 | 3.6244 | H6 | 2.4354 | 1.4266 | 2.7530 | 3.6244 | 2.9288 | 2.0855 | H7 | 2.4354 | 1.4266 | 2.7530 | 2.9288 | 3.6244 | 2.0855 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 93.051 | C1 | P2 | H7 | 93.051 | |
P2 | C1 | F3 | 114.438 | P2 | C1 | F4 | 110.017 | |
P2 | C1 | F5 | 110.017 | F3 | C1 | F4 | 107.213 | |
F3 | C1 | F5 | 107.213 | F4 | C1 | F5 | 107.681 | |
H6 | P2 | H7 | 93.930 |