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 | -679.368321 |
Energy at 298.15K | -679.372298 |
HF Energy | -678.293931 |
Nuclear repulsion energy | 276.438387 |
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' | 3224 | 3011 | 13.53 | |||
2 | A' | 1407 | 1314 | 75.58 | |||
3 | A' | 1176 | 1098 | 249.50 | |||
4 | A' | 935 | 873 | 180.71 | |||
5 | A' | 852 | 795 | 67.63 | |||
6 | A' | 522 | 487 | 57.97 | |||
7 | A' | 489 | 457 | 74.46 | |||
8 | A' | 388 | 362 | 51.46 | |||
9 | A' | 274 | 256 | 0.99 | |||
10 | A" | 3334 | 3113 | 6.17 | |||
11 | A" | 1030 | 961 | 216.33 | |||
12 | A" | 822 | 767 | 1.24 | |||
13 | A" | 461 | 431 | 1.40 | |||
14 | A" | 371 | 346 | 16.07 | |||
15 | A" | 193 | 181 | 0.42 |
A | B | C |
---|---|---|
0.16014 | 0.14503 | 0.13161 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.024 | 0.114 | 0.000 |
C2 | -0.486 | 1.658 | 0.000 |
F3 | 1.449 | -0.389 | 0.000 |
F4 | -0.486 | -0.696 | 1.223 |
F5 | -0.486 | -0.696 | -1.223 |
H6 | -0.514 | 2.190 | -0.935 |
H7 | -0.514 | 2.190 | 0.935 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6114 | 1.5564 | 1.5380 | 1.5380 | 2.3292 | 2.3292 | C2 | 1.6114 | 2.8167 | 2.6528 | 2.6528 | 1.0760 | 1.0760 | F3 | 1.5564 | 2.8167 | 2.3096 | 2.3096 | 3.3735 | 3.3735 | F4 | 1.5380 | 2.6528 | 2.3096 | 2.4453 | 3.6039 | 2.9012 | F5 | 1.5380 | 2.6528 | 2.3096 | 2.4453 | 2.9012 | 3.6039 | H6 | 2.3292 | 1.0760 | 3.3735 | 3.6039 | 2.9012 | 1.8691 | H7 | 2.3292 | 1.0760 | 3.3735 | 2.9012 | 3.6039 | 1.8691 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.794 | P1 | C2 | H7 | 118.794 | |
C2 | P1 | F3 | 125.521 | C2 | P1 | F4 | 114.746 | |
C2 | P1 | F5 | 114.746 | F3 | P1 | F4 | 96.557 | |
F3 | P1 | F5 | 96.557 | F4 | P1 | F5 | 105.303 | |
H6 | C2 | H7 | 120.577 |