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 | -679.177874 |
Energy at 298.15K | -679.181699 |
HF Energy | -678.248961 |
Nuclear repulsion energy | 271.309677 |
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' | 3206 | 3087 | ||||
2 | A' | 1391 | 1339 | ||||
3 | A' | 1131 | 1089 | ||||
4 | A' | 857 | 825 | ||||
5 | A' | 777 | 748 | ||||
6 | A' | 536 | 516 | ||||
7 | A' | 464 | 447 | ||||
8 | A' | 344 | 331 | ||||
9 | A' | 243 | 234 | ||||
10 | A" | 3321 | 3198 | ||||
11 | A" | 968 | 932 | ||||
12 | A" | 821 | 790 | ||||
13 | A" | 453 | 436 | ||||
14 | A" | 355 | 342 | ||||
15 | A" | 218 | 210 |
A | B | C |
---|---|---|
0.15552 | 0.14040 | 0.12562 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.017 | 0.128 | 0.000 |
C2 | -0.503 | 1.682 | 0.000 |
F3 | 1.471 | -0.448 | 0.000 |
F4 | -0.503 | -0.690 | 1.251 |
F5 | -0.503 | -0.690 | -1.251 |
H6 | -0.454 | 2.218 | -0.937 |
H7 | -0.454 | 2.218 | 0.937 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6281 | 1.5952 | 1.5722 | 1.5722 | 2.3311 | 2.3311 | C2 | 1.6281 | 2.9036 | 2.6819 | 2.6819 | 1.0800 | 1.0800 | F3 | 1.5952 | 2.9036 | 2.3497 | 2.3497 | 3.4183 | 3.4183 | F4 | 1.5722 | 2.6819 | 2.3497 | 2.5026 | 3.6393 | 2.9252 | F5 | 1.5722 | 2.6819 | 2.3497 | 2.5026 | 2.9252 | 3.6393 | H6 | 2.3311 | 1.0800 | 3.4183 | 3.6393 | 2.9252 | 1.8731 | H7 | 2.3311 | 1.0800 | 3.4183 | 2.9252 | 3.6393 | 1.8731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 117.371 | P1 | C2 | H7 | 117.371 | |
C2 | P1 | F3 | 128.529 | C2 | P1 | F4 | 113.853 | |
C2 | P1 | F5 | 113.853 | F3 | P1 | F4 | 95.771 | |
F3 | P1 | F5 | 95.771 | F4 | P1 | F5 | 105.483 | |
H6 | C2 | H7 | 120.256 |