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 | -549.447743 |
Energy at 298.15K | -549.449656 |
HF Energy | -548.353565 |
Nuclear repulsion energy | 335.977451 |
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' | 2029 | 1904 | 182.11 | |||
2 | A' | 1437 | 1349 | 92.25 | |||
3 | A' | 1352 | 1269 | 294.47 | |||
4 | A' | 1176 | 1104 | 279.80 | |||
5 | A' | 836 | 785 | 5.86 | |||
6 | A' | 703 | 660 | 53.51 | |||
7 | A' | 605 | 568 | 1.91 | |||
8 | A' | 433 | 407 | 2.68 | |||
9 | A' | 395 | 371 | 0.07 | |||
10 | A' | 229 | 215 | 3.83 | |||
11 | A" | 1302 | 1222 | 269.83 | |||
12 | A" | 776 | 729 | 13.68 | |||
13 | A" | 520 | 488 | 10.11 | |||
14 | A" | 239 | 224 | 6.47 | |||
15 | A" | 48 | 45 | 0.60 |
A | B | C |
---|---|---|
0.12701 | 0.08350 | 0.06886 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.076 | 0.581 | 0.000 |
C2 | -0.305 | -0.901 | 0.000 |
O3 | -1.402 | -1.343 | 0.000 |
F4 | -1.015 | 1.338 | 0.000 |
F5 | 0.805 | 0.856 | 1.087 |
F6 | 0.805 | 0.856 | -1.087 |
F7 | 0.805 | -1.643 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5298 | 2.4255 | 1.3282 | 1.3372 | 1.3372 | 2.3398 | C2 | 1.5298 | 1.1823 | 2.3488 | 2.3453 | 2.3453 | 1.3348 | O3 | 2.4255 | 1.1823 | 2.7084 | 3.2992 | 3.2992 | 2.2267 | F4 | 1.3282 | 2.3488 | 2.7084 | 2.1736 | 2.1736 | 3.4924 | F5 | 1.3372 | 2.3453 | 3.2992 | 2.1736 | 2.1740 | 2.7253 | F6 | 1.3372 | 2.3453 | 3.2992 | 2.1736 | 2.1740 | 2.7253 | F7 | 2.3398 | 1.3348 | 2.2267 | 3.4924 | 2.7253 | 2.7253 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.366 | C1 | C2 | F7 | 109.339 | |
C2 | C1 | F4 | 110.340 | C2 | C1 | F5 | 109.594 | |
C2 | C1 | F6 | 109.594 | O3 | C2 | F7 | 124.295 | |
F4 | C1 | F5 | 109.267 | F4 | C1 | F6 | 109.267 | |
F5 | C1 | F6 | 108.754 |