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 | -679.923440 |
Energy at 298.15K | -679.927303 |
HF Energy | -679.593422 |
Nuclear repulsion energy | 276.033127 |
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' | 3228 | 3228 | 14.95 | |||
2 | A' | 1388 | 1388 | 69.93 | |||
3 | A' | 1169 | 1169 | 188.70 | |||
4 | A' | 916 | 916 | 144.91 | |||
5 | A' | 823 | 823 | 57.60 | |||
6 | A' | 504 | 504 | 45.02 | |||
7 | A' | 476 | 476 | 62.11 | |||
8 | A' | 369 | 369 | 47.75 | |||
9 | A' | 268 | 268 | 0.78 | |||
10 | A" | 3337 | 3337 | 6.39 | |||
11 | A" | 1012 | 1012 | 179.71 | |||
12 | A" | 802 | 802 | 1.86 | |||
13 | A" | 450 | 450 | 0.29 | |||
14 | A" | 366 | 366 | 12.51 | |||
15 | A" | 189 | 189 | 0.70 |
A | B | C |
---|---|---|
0.15969 | 0.14487 | 0.13114 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.023 | 0.117 | 0.000 |
C2 | -0.487 | 1.655 | 0.000 |
F3 | 1.451 | -0.394 | 0.000 |
F4 | -0.487 | -0.695 | 1.226 |
F5 | -0.487 | -0.695 | -1.226 |
H6 | -0.511 | 2.193 | -0.934 |
H7 | -0.511 | 2.193 | 0.934 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6069 | 1.5607 | 1.5420 | 1.5420 | 2.3280 | 2.3280 | C2 | 1.6069 | 2.8210 | 2.6509 | 2.6509 | 1.0777 | 1.0777 | F3 | 1.5607 | 2.8210 | 2.3134 | 2.3134 | 3.3786 | 3.3786 | F4 | 1.5420 | 2.6509 | 2.3134 | 2.4522 | 3.6064 | 2.9029 | F5 | 1.5420 | 2.6509 | 2.3134 | 2.4522 | 2.9029 | 3.6064 | H6 | 2.3280 | 1.0777 | 3.3786 | 3.6064 | 2.9029 | 1.8675 | H7 | 2.3280 | 1.0777 | 3.3786 | 2.9029 | 3.6064 | 1.8675 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.941 | P1 | C2 | H7 | 118.941 | |
C2 | P1 | F3 | 125.893 | C2 | P1 | F4 | 114.663 | |
C2 | P1 | F5 | 114.663 | F3 | P1 | F4 | 96.422 | |
F3 | P1 | F5 | 96.422 | F4 | P1 | F5 | 105.335 | |
H6 | C2 | H7 | 120.088 |