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 | -679.173110 |
Energy at 298.15K | -679.176954 |
HF Energy | -678.249728 |
Nuclear repulsion energy | 271.857402 |
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' | 3202 | 3084 | ||||
2 | A' | 1392 | 1341 | ||||
3 | A' | 1134 | 1092 | ||||
4 | A' | 868 | 836 | ||||
5 | A' | 788 | 759 | ||||
6 | A' | 534 | 514 | ||||
7 | A' | 469 | 452 | ||||
8 | A' | 345 | 333 | ||||
9 | A' | 244 | 235 | ||||
10 | A" | 3316 | 3194 | ||||
11 | A" | 977 | 941 | ||||
12 | A" | 823 | 793 | ||||
13 | A" | 455 | 438 | ||||
14 | A" | 357 | 344 | ||||
15 | A" | 217 | 209 |
A | B | C |
---|---|---|
0.15629 | 0.14085 | 0.12610 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.017 | 0.128 | 0.000 |
C2 | -0.501 | 1.681 | 0.000 |
F3 | 1.467 | -0.446 | 0.000 |
F4 | -0.501 | -0.690 | 1.248 |
F5 | -0.501 | -0.690 | -1.248 |
H6 | -0.457 | 2.217 | -0.937 |
H7 | -0.457 | 2.217 | 0.937 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6274 | 1.5908 | 1.5684 | 1.5684 | 2.3317 | 2.3317 | C2 | 1.6274 | 2.8984 | 2.6791 | 2.6791 | 1.0801 | 1.0801 | F3 | 1.5908 | 2.8984 | 2.3432 | 2.3432 | 3.4165 | 3.4165 | F4 | 1.5684 | 2.6791 | 2.3432 | 2.4956 | 3.6364 | 2.9236 | F5 | 1.5684 | 2.6791 | 2.3432 | 2.4956 | 2.9236 | 3.6364 | H6 | 2.3317 | 1.0801 | 3.4165 | 3.6364 | 2.9236 | 1.8735 | H7 | 2.3317 | 1.0801 | 3.4165 | 2.9236 | 3.6364 | 1.8735 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 117.475 | P1 | C2 | H7 | 117.475 | |
C2 | P1 | F3 | 128.477 | C2 | P1 | F4 | 113.916 | |
C2 | P1 | F5 | 113.916 | F3 | P1 | F4 | 95.751 | |
F3 | P1 | F5 | 95.751 | F4 | P1 | F5 | 105.421 | |
H6 | C2 | H7 | 120.287 |