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 | -344.093601 |
Energy at 298.15K | -344.097352 |
HF Energy | -343.597826 |
Nuclear repulsion energy | 165.877310 |
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' | 2373 | 2285 | 31.20 | |||
2 | A' | 1152 | 1110 | 38.93 | |||
3 | A' | 1089 | 1049 | 255.48 | |||
4 | A' | 1021 | 984 | 126.14 | |||
5 | A' | 834 | 804 | 73.88 | |||
6 | A' | 643 | 619 | 1.62 | |||
7 | A' | 457 | 441 | 3.54 | |||
8 | A' | 391 | 376 | 24.07 | |||
9 | A' | 261 | 251 | 1.48 | |||
10 | A" | 2401 | 2312 | 47.36 | |||
11 | A" | 1060 | 1021 | 130.96 | |||
12 | A" | 841 | 810 | 84.34 | |||
13 | A" | 454 | 437 | 4.78 | |||
14 | A" | 258 | 248 | 1.82 | |||
15 | A" | 146 | 140 | 8.72 |
A | B | C |
---|---|---|
0.16437 | 0.09305 | 0.09253 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.364 | -0.015 | 0.000 |
P2 | -1.564 | -0.096 | 0.000 |
F3 | 0.913 | 1.305 | 0.000 |
F4 | 0.913 | -0.663 | 1.141 |
F5 | 0.913 | -0.663 | -1.141 |
H6 | -1.690 | 0.857 | -1.067 |
H7 | -1.690 | 0.857 | 1.067 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9298 | 1.4292 | 1.4226 | 1.4226 | 2.4732 | 2.4732 | P2 | 1.9298 | 2.8453 | 2.7853 | 2.7853 | 1.4355 | 1.4355 | F3 | 1.4292 | 2.8453 | 2.2750 | 2.2750 | 2.8482 | 2.8482 | F4 | 1.4226 | 2.7853 | 2.2750 | 2.2829 | 3.7360 | 3.0146 | F5 | 1.4226 | 2.7853 | 2.2750 | 2.2829 | 3.0146 | 3.7360 | H6 | 2.4732 | 1.4355 | 2.8482 | 3.7360 | 3.0146 | 2.1332 | H7 | 2.4732 | 1.4355 | 2.8482 | 3.0146 | 3.7360 | 2.1332 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 93.434 | C1 | P2 | H7 | 93.434 | |
P2 | C1 | F3 | 114.971 | P2 | C1 | F4 | 111.471 | |
P2 | C1 | F5 | 111.471 | F3 | C1 | F4 | 105.832 | |
F3 | C1 | F5 | 105.832 | F4 | C1 | F5 | 106.715 | |
H6 | P2 | H7 | 95.979 |