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 | -680.022112 |
Energy at 298.15K | -680.025907 |
HF Energy | -679.704022 |
Nuclear repulsion energy | 271.607544 |
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' | 3213 | 3066 | 16.18 | |||
2 | A' | 1388 | 1324 | 60.77 | |||
3 | A' | 1138 | 1086 | 241.52 | |||
4 | A' | 854 | 815 | 177.87 | |||
5 | A' | 780 | 745 | 111.06 | |||
6 | A' | 523 | 499 | 72.91 | |||
7 | A' | 462 | 441 | 60.20 | |||
8 | A' | 342 | 327 | 43.96 | |||
9 | A' | 245 | 234 | 1.12 | |||
10 | A" | 3326 | 3174 | 9.36 | |||
11 | A" | 965 | 921 | 233.65 | |||
12 | A" | 819 | 782 | 1.28 | |||
13 | A" | 448 | 428 | 0.03 | |||
14 | A" | 356 | 339 | 19.28 | |||
15 | A" | 206 | 197 | 1.30 |
A | B | C |
---|---|---|
0.15514 | 0.14091 | 0.12625 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.022 | 0.127 | 0.000 |
C2 | -0.496 | 1.676 | 0.000 |
F3 | 1.473 | -0.426 | 0.000 |
F4 | -0.496 | -0.697 | 1.252 |
F5 | -0.496 | -0.697 | -1.252 |
H6 | -0.505 | 2.209 | -0.936 |
H7 | -0.505 | 2.209 | 0.936 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6198 | 1.5948 | 1.5713 | 1.5713 | 2.3332 | 2.3332 | C2 | 1.6198 | 2.8808 | 2.6822 | 2.6822 | 1.0770 | 1.0770 | F3 | 1.5948 | 2.8808 | 2.3494 | 2.3494 | 3.4257 | 3.4257 | F4 | 1.5713 | 2.6822 | 2.3494 | 2.5030 | 3.6368 | 2.9226 | F5 | 1.5713 | 2.6822 | 2.3494 | 2.5030 | 2.9226 | 3.6368 | H6 | 2.3332 | 1.0770 | 3.4257 | 3.6368 | 2.9226 | 1.8714 | H7 | 2.3332 | 1.0770 | 3.4257 | 2.9226 | 3.6368 | 1.8714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.409 | P1 | C2 | H7 | 118.409 | |
C2 | P1 | F3 | 127.316 | C2 | P1 | F4 | 114.380 | |
C2 | P1 | F5 | 114.380 | F3 | P1 | F4 | 95.808 | |
F3 | P1 | F5 | 95.808 | F4 | P1 | F5 | 105.587 | |
H6 | C2 | H7 | 120.644 |