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 | -550.258448 |
Energy at 298.15K | -550.260360 |
HF Energy | -548.566128 |
Nuclear repulsion energy | 336.285322 |
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' | 1894 | 1824 | ||||
2 | A' | 1361 | 1310 | ||||
3 | A' | 1277 | 1230 | ||||
4 | A' | 1109 | 1068 | ||||
5 | A' | 809 | 779 | ||||
6 | A' | 692 | 666 | ||||
7 | A' | 598 | 576 | ||||
8 | A' | 428 | 412 | ||||
9 | A' | 389 | 375 | ||||
10 | A' | 229 | 220 | ||||
11 | A" | 1225 | 1179 | ||||
12 | A" | 772 | 743 | ||||
13 | A" | 522 | 503 | ||||
14 | A" | 244 | 235 | ||||
15 | A" | 48 | 46 |
A | B | C |
---|---|---|
0.12766 | 0.08342 | 0.06882 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.078 | 0.582 | 0.000 |
C2 | -0.309 | -0.900 | 0.000 |
O3 | -1.404 | -1.351 | 0.000 |
F4 | -1.008 | 1.337 | 0.000 |
F5 | 0.803 | 0.859 | 1.083 |
F6 | 0.803 | 0.859 | -1.083 |
F7 | 0.803 | -1.641 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5317 | 2.4352 | 1.3230 | 1.3329 | 1.3329 | 2.3382 | C2 | 1.5317 | 1.1842 | 2.3439 | 2.3465 | 2.3465 | 1.3363 | O3 | 2.4352 | 1.1842 | 2.7161 | 3.3058 | 3.3058 | 2.2265 | F4 | 1.3230 | 2.3439 | 2.7161 | 2.1644 | 2.1644 | 3.4857 | F5 | 1.3329 | 2.3465 | 3.3058 | 2.1644 | 2.1667 | 2.7247 | F6 | 1.3329 | 2.3465 | 3.3058 | 2.1644 | 2.1667 | 2.7247 | F7 | 2.3382 | 1.3363 | 2.2265 | 3.4857 | 2.7247 | 2.7247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.967 | C1 | C2 | F7 | 109.037 | |
C2 | C1 | F4 | 110.167 | C2 | C1 | F5 | 109.799 | |
C2 | C1 | F6 | 109.799 | O3 | C2 | F7 | 123.996 | |
F4 | C1 | F5 | 109.160 | F4 | C1 | F6 | 109.160 | |
F5 | C1 | F6 | 108.730 |