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 | -679.345861 |
Energy at 298.15K | -679.349954 |
HF Energy | -678.223225 |
Nuclear repulsion energy | 251.745748 |
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' | 2430 | 2305 | ||||
2 | A' | 1212 | 1150 | ||||
3 | A' | 1188 | 1127 | ||||
4 | A' | 1103 | 1046 | ||||
5 | A' | 823 | 781 | ||||
6 | A' | 754 | 715 | ||||
7 | A' | 527 | 500 | ||||
8 | A' | 422 | 400 | ||||
9 | A' | 281 | 267 | ||||
10 | A" | 2439 | 2314 | ||||
11 | A" | 1196 | 1135 | ||||
12 | A" | 844 | 800 | ||||
13 | A" | 528 | 501 | ||||
14 | A" | 268 | 254 | ||||
15 | A" | 164 | 155 |
A | B | C |
---|---|---|
0.18165 | 0.10123 | 0.10071 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.379 | -0.006 | 0.000 |
P2 | -1.505 | -0.103 | 0.000 |
F3 | 0.873 | 1.241 | 0.000 |
F4 | 0.873 | -0.628 | 1.084 |
F5 | 0.873 | -0.628 | -1.084 |
H6 | -1.630 | 0.855 | -1.036 |
H7 | -1.630 | 0.855 | 1.036 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8874 | 1.3412 | 1.3438 | 1.3438 | 2.4192 | 2.4192 | P2 | 1.8874 | 2.7316 | 2.6661 | 2.6661 | 1.4162 | 1.4162 | F3 | 1.3412 | 2.7316 | 2.1608 | 2.1608 | 2.7360 | 2.7360 | F4 | 1.3438 | 2.6661 | 2.1608 | 2.1685 | 3.5998 | 2.9098 | F5 | 1.3438 | 2.6661 | 2.1608 | 2.1685 | 2.9098 | 3.5998 | H6 | 2.4192 | 1.4162 | 2.7360 | 3.5998 | 2.9098 | 2.0714 | H7 | 2.4192 | 1.4162 | 2.7360 | 2.9098 | 3.5998 | 2.0714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 93.055 | C1 | P2 | H7 | 93.055 | |
P2 | C1 | F3 | 114.511 | P2 | C1 | F4 | 110.063 | |
P2 | C1 | F5 | 110.063 | F3 | C1 | F4 | 107.173 | |
F3 | C1 | F5 | 107.173 | F4 | C1 | F5 | 107.581 | |
H6 | P2 | H7 | 93.990 |