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 | -549.525229 |
Energy at 298.15K | -549.527069 |
HF Energy | -548.367478 |
Nuclear repulsion energy | 333.687528 |
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' | 1910 | 1794 | 176.62 | |||
2 | A' | 1364 | 1281 | 106.41 | |||
3 | A' | 1261 | 1184 | 322.04 | |||
4 | A' | 1091 | 1025 | 277.55 | |||
5 | A' | 801 | 752 | 9.43 | |||
6 | A' | 675 | 634 | 46.34 | |||
7 | A' | 587 | 551 | 1.87 | |||
8 | A' | 419 | 394 | 2.25 | |||
9 | A' | 385 | 362 | 0.06 | |||
10 | A' | 229 | 215 | 3.44 | |||
11 | A" | 1207 | 1134 | 306.23 | |||
12 | A" | 760 | 714 | 14.83 | |||
13 | A" | 508 | 477 | 8.83 | |||
14 | A" | 243 | 228 | 6.21 | |||
15 | A" | 48 | 45 | 0.51 |
A | B | C |
---|---|---|
0.12513 | 0.08251 | 0.06798 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.078 | 0.580 | 0.000 |
C2 | -0.315 | -0.903 | 0.000 |
O3 | -1.419 | -1.352 | 0.000 |
F4 | -1.014 | 1.351 | 0.000 |
F5 | 0.811 | 0.858 | 1.095 |
F6 | 0.811 | 0.858 | -1.095 |
F7 | 0.811 | -1.650 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5340 | 2.4440 | 1.3369 | 1.3468 | 1.3468 | 2.3479 | C2 | 1.5340 | 1.1924 | 2.3605 | 2.3594 | 2.3594 | 1.3515 | O3 | 2.4440 | 1.1924 | 2.7335 | 3.3252 | 3.3252 | 2.2507 | F4 | 1.3369 | 2.3605 | 2.7335 | 2.1852 | 2.1852 | 3.5133 | F5 | 1.3468 | 2.3594 | 3.3252 | 2.1852 | 2.1893 | 2.7365 | F6 | 1.3468 | 2.3594 | 3.3252 | 2.1852 | 2.1893 | 2.7365 | F7 | 2.3479 | 1.3515 | 2.2507 | 3.5133 | 2.7365 | 2.7365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.927 | C1 | C2 | F7 | 108.751 | |
C2 | C1 | F4 | 110.427 | C2 | C1 | F5 | 109.797 | |
C2 | C1 | F6 | 109.797 | O3 | C2 | F7 | 124.321 | |
F4 | C1 | F5 | 109.025 | F4 | C1 | F6 | 109.025 | |
F5 | C1 | F6 | 108.737 |