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 | -679.495080 |
Energy at 298.15K | -679.488572 |
HF Energy | -678.078285 |
Nuclear repulsion energy | 276.443866 |
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' | 3348 | 3348 | 12.47 | |||
2 | A' | 1516 | 1516 | 78.25 | |||
3 | A' | 1229 | 1229 | 298.94 | |||
4 | A' | 967 | 967 | 228.37 | |||
5 | A' | 878 | 878 | 79.91 | |||
6 | A' | 601 | 601 | 112.06 | |||
7 | A' | 508 | 508 | 78.78 | |||
8 | A' | 415 | 415 | 51.31 | |||
9 | A' | 290 | 290 | 0.66 | |||
10 | A" | 3453 | 3453 | 5.24 | |||
11 | A" | 1070 | 1070 | 277.54 | |||
12 | A" | 883 | 883 | 0.72 | |||
13 | A" | 474 | 474 | 1.26 | |||
14 | A" | 395 | 395 | 23.92 | |||
15 | A" | 193 | 193 | 0.41 |
A | B | C |
---|---|---|
0.15490 | 0.14148 | 0.12743 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.023 | 0.118 | 0.000 |
C2 | -0.484 | 1.652 | 0.000 |
F3 | 1.451 | -0.387 | 0.000 |
F4 | -0.484 | -0.699 | 1.220 |
F5 | -0.484 | -0.699 | -1.220 |
H6 | -0.546 | 2.186 | -0.931 |
H7 | -0.546 | 2.186 | 0.931 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6016 | 1.5578 | 1.5395 | 1.5395 | 2.3275 | 2.3275 | C2 | 1.6016 | 2.8108 | 2.6488 | 2.6488 | 1.0750 | 1.0750 | F3 | 1.5578 | 2.8108 | 2.3090 | 2.3090 | 3.3875 | 3.3875 | F4 | 1.5395 | 2.6488 | 2.3090 | 2.4407 | 3.5993 | 2.9004 | F5 | 1.5395 | 2.6488 | 2.3090 | 2.4407 | 2.9004 | 3.5993 | H6 | 2.3275 | 1.0750 | 3.3875 | 3.5993 | 2.9004 | 1.8614 | H7 | 2.3275 | 1.0750 | 3.3875 | 2.9004 | 3.5993 | 1.8614 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 119.513 | P1 | C2 | H7 | 119.513 | |
C2 | P1 | F3 | 125.660 | C2 | P1 | F4 | 114.957 | |
C2 | P1 | F5 | 114.957 | F3 | P1 | F4 | 96.403 | |
F3 | P1 | F5 | 96.403 | F4 | P1 | F5 | 104.876 | |
H6 | C2 | H7 | 119.947 |