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 | -678.968146 |
Energy at 298.15K | -678.972198 |
HF Energy | -678.088853 |
Nuclear repulsion energy | 250.180565 |
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' | 2461 | 2375 | ||||
2 | A' | 1208 | 1165 | ||||
3 | A' | 1176 | 1135 | ||||
4 | A' | 1109 | 1071 | ||||
5 | A' | 820 | 791 | ||||
6 | A' | 736 | 711 | ||||
7 | A' | 520 | 502 | ||||
8 | A' | 416 | 402 | ||||
9 | A' | 277 | 267 | ||||
10 | A" | 2473 | 2387 | ||||
11 | A" | 1199 | 1157 | ||||
12 | A" | 839 | 810 | ||||
13 | A" | 521 | 503 | ||||
14 | A" | 265 | 255 | ||||
15 | A" | 164 | 158 |
A | B | C |
---|---|---|
0.17897 | 0.10014 | 0.09962 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.381 | -0.007 | 0.000 |
P2 | -1.512 | -0.104 | 0.000 |
F3 | 0.877 | 1.251 | 0.000 |
F4 | 0.877 | -0.632 | 1.092 |
F5 | 0.877 | -0.632 | -1.092 |
H6 | -1.639 | 0.860 | -1.042 |
H7 | -1.639 | 0.860 | 1.042 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8962 | 1.3512 | 1.3531 | 1.3531 | 2.4326 | 2.4326 | P2 | 1.8962 | 2.7464 | 2.6799 | 2.6799 | 1.4249 | 1.4249 | F3 | 1.3512 | 2.7464 | 2.1769 | 2.1769 | 2.7508 | 2.7508 | F4 | 1.3531 | 2.6799 | 2.1769 | 2.1850 | 3.6211 | 2.9258 | F5 | 1.3531 | 2.6799 | 2.1769 | 2.1850 | 2.9258 | 3.6211 | H6 | 2.4326 | 1.4249 | 2.7508 | 3.6211 | 2.9258 | 2.0833 | H7 | 2.4326 | 1.4249 | 2.7508 | 2.9258 | 3.6211 | 2.0833 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 93.098 | C1 | P2 | H7 | 93.098 | |
P2 | C1 | F3 | 114.454 | P2 | C1 | F4 | 110.008 | |
P2 | C1 | F5 | 110.008 | F3 | C1 | F4 | 107.213 | |
F3 | C1 | F5 | 107.213 | F4 | C1 | F5 | 107.683 | |
H6 | P2 | H7 | 93.950 |