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 | -675.014626 |
Energy at 298.15K | -675.018622 |
HF Energy | -674.495104 |
Nuclear repulsion energy | 246.091657 |
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' | 2307 | 2203 | 43.69 | |||
2 | A' | 1244 | 1188 | 167.90 | |||
3 | A' | 1172 | 1119 | 240.20 | |||
4 | A' | 1122 | 1072 | 61.34 | |||
5 | A' | 833 | 795 | 36.51 | |||
6 | A' | 703 | 671 | 11.08 | |||
7 | A' | 497 | 475 | 7.20 | |||
8 | A' | 397 | 379 | 13.16 | |||
9 | A' | 270 | 258 | 1.67 | |||
10 | A" | 2307 | 2203 | 61.12 | |||
11 | A" | 1252 | 1195 | 135.42 | |||
12 | A" | 853 | 815 | 42.05 | |||
13 | A" | 494 | 471 | 8.92 | |||
14 | A" | 261 | 250 | 3.89 | |||
15 | A" | 177 | 169 | 6.44 |
A | B | C |
---|---|---|
0.17104 | 0.09765 | 0.09701 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.393 | -0.012 | 0.000 |
P2 | -1.524 | -0.094 | 0.000 |
F3 | 0.884 | 1.276 | 0.000 |
F4 | 0.884 | -0.650 | 1.119 |
F5 | 0.884 | -0.650 | -1.119 |
H6 | -1.683 | 0.850 | -1.071 |
H7 | -1.683 | 0.850 | 1.071 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9189 | 1.3792 | 1.3784 | 1.3784 | 2.4900 | 2.4900 | P2 | 1.9189 | 2.7711 | 2.7134 | 2.7134 | 1.4363 | 1.4363 | F3 | 1.3792 | 2.7711 | 2.2280 | 2.2280 | 2.8144 | 2.8144 | F4 | 1.3784 | 2.7134 | 2.2280 | 2.2370 | 3.6929 | 2.9739 | F5 | 1.3784 | 2.7134 | 2.2280 | 2.2370 | 2.9739 | 3.6929 | H6 | 2.4900 | 1.4363 | 2.8144 | 3.6929 | 2.9739 | 2.1427 | H7 | 2.4900 | 1.4363 | 2.8144 | 2.9739 | 3.6929 | 2.1427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 94.732 | C1 | P2 | H7 | 94.732 | |
P2 | C1 | F3 | 113.310 | P2 | C1 | F4 | 109.667 | |
P2 | C1 | F5 | 109.667 | F3 | C1 | F4 | 107.794 | |
F3 | C1 | F5 | 107.794 | F4 | C1 | F5 | 108.477 | |
H6 | P2 | H7 | 96.475 |