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 | -450.054323 |
Energy at 298.15K | -450.056377 |
HF Energy | -449.400391 |
Nuclear repulsion energy | 241.495447 |
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' | 3100 | 2993 | 30.55 | |||
2 | A' | 1577 | 1523 | 29.47 | |||
3 | A' | 1398 | 1350 | 18.55 | |||
4 | A' | 1219 | 1176 | 81.28 | |||
5 | A' | 1079 | 1042 | 215.39 | |||
6 | A' | 765 | 739 | 66.99 | |||
7 | A' | 630 | 608 | 21.91 | |||
8 | A' | 468 | 452 | 24.73 | |||
9 | A' | 390 | 377 | 8.09 | |||
10 | A' | 237 | 229 | 6.54 | |||
11 | A" | 1066 | 1029 | 241.80 | |||
12 | A" | 919 | 887 | 47.85 | |||
13 | A" | 465 | 449 | 2.40 | |||
14 | A" | 288 | 278 | 1.21 | |||
15 | A" | 60 | 58 | 19.00 |
A | B | C |
---|---|---|
0.16506 | 0.09167 | 0.09017 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.023 | 0.346 | 0.000 |
C2 | 0.527 | -1.128 | 0.000 |
O3 | -0.257 | -2.109 | 0.000 |
F4 | -1.372 | 0.476 | 0.000 |
F5 | 0.527 | 1.027 | 1.142 |
F6 | 0.527 | 1.027 | -1.142 |
H7 | 1.627 | -1.208 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5576 | 2.4707 | 1.4018 | 1.4219 | 1.4219 | 2.2331 | C2 | 1.5576 | 1.2557 | 2.4863 | 2.4393 | 2.4393 | 1.1031 | O3 | 2.4707 | 1.2557 | 2.8154 | 3.4286 | 3.4286 | 2.0887 | F4 | 1.4018 | 2.4863 | 2.8154 | 2.2836 | 2.2836 | 3.4400 | F5 | 1.4219 | 2.4393 | 3.4286 | 2.2836 | 2.2835 | 2.7406 | F6 | 1.4219 | 2.4393 | 3.4286 | 2.2836 | 2.2835 | 2.7406 | H7 | 2.2331 | 1.1031 | 2.0887 | 3.4400 | 2.7406 | 2.7406 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 122.490 | C1 | C2 | H7 | 113.015 | |
C2 | C1 | F4 | 114.202 | C2 | C1 | F5 | 109.821 | |
C2 | C1 | F6 | 109.821 | O3 | C2 | H7 | 124.496 | |
F4 | C1 | F5 | 107.943 | F4 | C1 | F6 | 107.943 | |
F5 | C1 | F6 | 106.831 |