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 | -450.499632 |
Energy at 298.15K | -450.502254 |
HF Energy | -449.604315 |
Nuclear repulsion energy | 255.402546 |
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' | 3148 | 2925 | 45.30 | |||
2 | A' | 1996 | 1854 | 96.85 | |||
3 | A' | 1497 | 1390 | 62.95 | |||
4 | A' | 1433 | 1331 | 180.76 | |||
5 | A' | 1321 | 1227 | 232.23 | |||
6 | A' | 908 | 844 | 41.14 | |||
7 | A' | 755 | 701 | 46.08 | |||
8 | A' | 565 | 525 | 20.16 | |||
9 | A' | 463 | 430 | 4.79 | |||
10 | A' | 272 | 253 | 7.22 | |||
11 | A" | 1314 | 1221 | 335.43 | |||
12 | A" | 1053 | 978 | 12.40 | |||
13 | A" | 567 | 527 | 2.84 | |||
14 | A" | 339 | 315 | 1.00 | |||
15 | A" | 81 | 75 | 15.61 |
A | B | C |
---|---|---|
0.18687 | 0.10164 | 0.09983 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.359 | 0.000 |
C2 | 0.496 | -1.091 | 0.000 |
O3 | -0.253 | -2.006 | 0.000 |
F4 | -1.287 | 0.454 | 0.000 |
F5 | 0.496 | 0.975 | 1.071 |
F6 | 0.496 | 0.975 | -1.071 |
H7 | 1.587 | -1.197 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5267 | 2.3804 | 1.3091 | 1.3249 | 1.3249 | 2.2090 | C2 | 1.5267 | 1.1820 | 2.3591 | 2.3280 | 2.3280 | 1.0958 | O3 | 2.3804 | 1.1820 | 2.6682 | 3.2553 | 3.2553 | 2.0092 | F4 | 1.3091 | 2.3591 | 2.6682 | 2.1443 | 2.1443 | 3.3140 | F5 | 1.3249 | 2.3280 | 3.2553 | 2.1443 | 2.1425 | 2.6568 | F6 | 1.3249 | 2.3280 | 3.2553 | 2.1443 | 2.1425 | 2.6568 | H7 | 2.2090 | 1.0958 | 2.0092 | 3.3140 | 2.6568 | 2.6568 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 122.484 | C1 | C2 | H7 | 113.761 | |
C2 | C1 | F4 | 112.364 | C2 | C1 | F5 | 109.243 | |
C2 | C1 | F6 | 109.243 | O3 | C2 | H7 | 123.755 | |
F4 | C1 | F5 | 108.991 | F4 | C1 | F6 | 108.991 | |
F5 | C1 | F6 | 107.907 |