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 | -679.449901 |
Energy at 298.15K | -679.453765 |
HF Energy | -678.299078 |
Nuclear repulsion energy | 274.557744 |
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' | 3182 | 3076 | ||||
2 | A' | 1375 | 1330 | ||||
3 | A' | 1143 | 1105 | ||||
4 | A' | 896 | 866 | ||||
5 | A' | 815 | 788 | ||||
6 | A' | 502 | 486 | ||||
7 | A' | 471 | 455 | ||||
8 | A' | 359 | 347 | ||||
9 | A' | 259 | 250 | ||||
10 | A" | 3290 | 3181 | ||||
11 | A" | 994 | 961 | ||||
12 | A" | 812 | 785 | ||||
13 | A" | 452 | 437 | ||||
14 | A" | 362 | 350 | ||||
15 | A" | 205 | 198 |
A | B | C |
---|---|---|
0.15833 | 0.14321 | 0.12951 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.022 | 0.117 | 0.000 |
C2 | -0.492 | 1.668 | 0.000 |
F3 | 1.458 | -0.407 | 0.000 |
F4 | -0.492 | -0.695 | 1.232 |
F5 | -0.492 | -0.695 | -1.232 |
H6 | -0.489 | 2.203 | -0.938 |
H7 | -0.489 | 2.203 | 0.938 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6205 | 1.5697 | 1.5491 | 1.5491 | 2.3343 | 2.3343 | C2 | 1.6205 | 2.8472 | 2.6652 | 2.6652 | 1.0800 | 1.0800 | F3 | 1.5697 | 2.8472 | 2.3247 | 2.3247 | 3.3881 | 3.3881 | F4 | 1.5491 | 2.6652 | 2.3247 | 2.4644 | 3.6209 | 2.9133 | F5 | 1.5491 | 2.6652 | 2.3247 | 2.4644 | 2.9133 | 3.6209 | H6 | 2.3343 | 1.0800 | 3.3881 | 3.6209 | 2.9133 | 1.8762 | H7 | 2.3343 | 1.0800 | 3.3881 | 2.9133 | 3.6209 | 1.8762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.242 | P1 | C2 | H7 | 118.242 | |
C2 | P1 | F3 | 126.371 | C2 | P1 | F4 | 114.444 | |
C2 | P1 | F5 | 114.444 | F3 | P1 | F4 | 96.381 | |
F3 | P1 | F5 | 96.381 | F4 | P1 | F5 | 105.389 | |
H6 | C2 | H7 | 120.588 |