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 | -678.921894 |
Energy at 298.15K | -678.925775 |
HF Energy | -678.100896 |
Nuclear repulsion energy | 272.206472 |
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' | 3216 | 3216 | ||||
2 | A' | 1429 | 1429 | ||||
3 | A' | 1179 | 1179 | ||||
4 | A' | 920 | 920 | ||||
5 | A' | 819 | 819 | ||||
6 | A' | 554 | 554 | ||||
7 | A' | 468 | 468 | ||||
8 | A' | 357 | 357 | ||||
9 | A' | 255 | 255 | ||||
10 | A" | 3322 | 3322 | ||||
11 | A" | 1027 | 1027 | ||||
12 | A" | 841 | 841 | ||||
13 | A" | 459 | 459 | ||||
14 | A" | 365 | 365 | ||||
15 | A" | 204 | 204 |
A | B | C |
---|---|---|
0.15573 | 0.14182 | 0.12664 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.023 | 0.124 | 0.000 |
C2 | -0.493 | 1.670 | 0.000 |
F3 | 1.468 | -0.424 | 0.000 |
F4 | -0.493 | -0.694 | 1.251 |
F5 | -0.493 | -0.694 | -1.251 |
H6 | -0.519 | 2.213 | -0.938 |
H7 | -0.519 | 2.213 | 0.938 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6159 | 1.5886 | 1.5676 | 1.5676 | 2.3425 | 2.3425 | C2 | 1.6159 | 2.8696 | 2.6752 | 2.6752 | 1.0839 | 1.0839 | F3 | 1.5886 | 2.8696 | 2.3423 | 2.3423 | 3.4324 | 3.4324 | F4 | 1.5676 | 2.6752 | 2.3423 | 2.5022 | 3.6393 | 2.9240 | F5 | 1.5676 | 2.6752 | 2.3423 | 2.5022 | 2.9240 | 3.6393 | H6 | 2.3425 | 1.0839 | 3.4324 | 3.6393 | 2.9240 | 1.8762 | H7 | 2.3425 | 1.0839 | 3.4324 | 2.9240 | 3.6393 | 1.8762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 119.049 | P1 | C2 | H7 | 119.049 | |
C2 | P1 | F3 | 127.137 | C2 | P1 | F4 | 114.343 | |
C2 | P1 | F5 | 114.343 | F3 | P1 | F4 | 95.822 | |
F3 | P1 | F5 | 95.822 | F4 | P1 | F5 | 105.904 | |
H6 | C2 | H7 | 119.872 |