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 | -678.974457 |
Energy at 298.15K | -678.978303 |
HF Energy | -678.118591 |
Nuclear repulsion energy | 271.213171 |
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' | 3243 | 3243 | ||||
2 | A' | 1415 | 1415 | ||||
3 | A' | 1147 | 1147 | ||||
4 | A' | 880 | 880 | ||||
5 | A' | 791 | 791 | ||||
6 | A' | 538 | 538 | ||||
7 | A' | 463 | 463 | ||||
8 | A' | 349 | 349 | ||||
9 | A' | 251 | 251 | ||||
10 | A" | 3359 | 3359 | ||||
11 | A" | 990 | 990 | ||||
12 | A" | 834 | 834 | ||||
13 | A" | 457 | 457 | ||||
14 | A" | 355 | 355 | ||||
15 | A" | 215 | 215 |
A | B | C |
---|---|---|
0.15473 | 0.14063 | 0.12570 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.021 | 0.126 | 0.000 |
C2 | -0.499 | 1.677 | 0.000 |
F3 | 1.475 | -0.433 | 0.000 |
F4 | -0.499 | -0.694 | 1.255 |
F5 | -0.499 | -0.694 | -1.255 |
H6 | -0.498 | 2.213 | -0.936 |
H7 | -0.498 | 2.213 | 0.936 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6232 | 1.5967 | 1.5732 | 1.5732 | 2.3369 | 2.3369 | C2 | 1.6232 | 2.8893 | 2.6823 | 2.6823 | 1.0788 | 1.0788 | F3 | 1.5967 | 2.8893 | 2.3537 | 2.3537 | 3.4310 | 3.4310 | F4 | 1.5732 | 2.6823 | 2.3537 | 2.5096 | 3.6401 | 2.9242 | F5 | 1.5732 | 2.6823 | 2.3537 | 2.5096 | 2.9242 | 3.6401 | H6 | 2.3369 | 1.0788 | 3.4310 | 3.6401 | 2.9242 | 1.8724 | H7 | 2.3369 | 1.0788 | 3.4310 | 2.9242 | 3.6401 | 1.8724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.340 | P1 | C2 | H7 | 118.340 | |
C2 | P1 | F3 | 127.619 | C2 | P1 | F4 | 114.093 | |
C2 | P1 | F5 | 114.093 | F3 | P1 | F4 | 95.887 | |
F3 | P1 | F5 | 95.887 | F4 | P1 | F5 | 105.801 | |
H6 | C2 | H7 | 120.404 |