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 | -678.966164 |
Energy at 298.15K | -678.970227 |
HF Energy | -678.089160 |
Nuclear repulsion energy | 250.357336 |
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' | 2444 | 2344 | ||||
2 | A' | 1219 | 1169 | ||||
3 | A' | 1185 | 1136 | ||||
4 | A' | 1108 | 1062 | ||||
5 | A' | 822 | 788 | ||||
6 | A' | 742 | 711 | ||||
7 | A' | 524 | 502 | ||||
8 | A' | 415 | 398 | ||||
9 | A' | 278 | 266 | ||||
10 | A" | 2456 | 2356 | ||||
11 | A" | 1212 | 1162 | ||||
12 | A" | 839 | 805 | ||||
13 | A" | 524 | 503 | ||||
14 | A" | 266 | 255 | ||||
15 | A" | 163 | 157 |
A | B | C |
---|---|---|
0.17954 | 0.10016 | 0.09965 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.383 | -0.007 | 0.000 |
P2 | -1.513 | -0.103 | 0.000 |
F3 | 0.877 | 1.248 | 0.000 |
F4 | 0.877 | -0.632 | 1.091 |
F5 | 0.877 | -0.632 | -1.091 |
H6 | -1.638 | 0.863 | -1.043 |
H7 | -1.638 | 0.863 | 1.043 |
C1 | P2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8983 | 1.3489 | 1.3507 | 1.3507 | 2.4341 | 2.4341 | P2 | 1.8983 | 2.7457 | 2.6801 | 2.6801 | 1.4265 | 1.4265 | F3 | 1.3489 | 2.7457 | 2.1733 | 2.1733 | 2.7494 | 2.7494 | F4 | 1.3507 | 2.6801 | 2.1733 | 2.1811 | 3.6205 | 2.9257 | F5 | 1.3507 | 2.6801 | 2.1733 | 2.1811 | 2.9257 | 3.6205 | H6 | 2.4341 | 1.4265 | 2.7494 | 3.6205 | 2.9257 | 2.0853 | H7 | 2.4341 | 1.4265 | 2.7494 | 2.9257 | 3.6205 | 2.0853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 93.030 | C1 | P2 | H7 | 93.030 | |
P2 | C1 | F3 | 114.402 | P2 | C1 | F4 | 110.014 | |
P2 | C1 | F5 | 110.014 | F3 | C1 | F4 | 107.233 | |
F3 | C1 | F5 | 107.233 | F4 | C1 | F5 | 107.686 | |
H6 | P2 | H7 | 93.930 |