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 | -678.954677 |
Energy at 298.15K | -678.958464 |
HF Energy | -678.110535 |
Nuclear repulsion energy | 268.849885 |
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' | 3219 | 3088 | 11.93 | |||
2 | A' | 1383 | 1327 | 68.51 | |||
3 | A' | 1158 | 1111 | 202.95 | |||
4 | A' | 883 | 847 | 173.67 | |||
5 | A' | 797 | 765 | 78.30 | |||
6 | A' | 513 | 492 | 59.10 | |||
7 | A' | 453 | 434 | 66.02 | |||
8 | A' | 340 | 326 | 59.75 | |||
9 | A' | 246 | 236 | 1.71 | |||
10 | A" | 3336 | 3201 | 7.40 | |||
11 | A" | 988 | 948 | 205.88 | |||
12 | A" | 817 | 783 | 0.02 | |||
13 | A" | 449 | 431 | 0.04 | |||
14 | A" | 353 | 339 | 22.65 | |||
15 | A" | 202 | 194 | 1.00 |
A | B | C |
---|---|---|
0.15214 | 0.13840 | 0.12358 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.022 | 0.133 | 0.000 |
C2 | -0.503 | 1.688 | 0.000 |
F3 | 1.487 | -0.439 | 0.000 |
F4 | -0.503 | -0.701 | 1.266 |
F5 | -0.503 | -0.701 | -1.266 |
H6 | -0.491 | 2.228 | -0.948 |
H7 | -0.491 | 2.228 | 0.948 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6275 | 1.6139 | 1.5900 | 1.5900 | 2.3474 | 2.3474 | C2 | 1.6275 | 2.9125 | 2.7032 | 2.7032 | 1.0918 | 1.0918 | F3 | 1.6139 | 2.9125 | 2.3725 | 2.3725 | 3.4535 | 3.4535 | F4 | 1.5900 | 2.7032 | 2.3725 | 2.5319 | 3.6719 | 2.9462 | F5 | 1.5900 | 2.7032 | 2.3725 | 2.5319 | 2.9462 | 3.6719 | H6 | 2.3474 | 1.0918 | 3.4535 | 3.6719 | 2.9462 | 1.8970 | H7 | 2.3474 | 1.0918 | 3.4535 | 2.9462 | 3.6719 | 1.8970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.026 | P1 | C2 | H7 | 118.026 | |
C2 | P1 | F3 | 127.928 | C2 | P1 | F4 | 114.311 | |
C2 | P1 | F5 | 114.311 | F3 | P1 | F4 | 95.547 | |
F3 | P1 | F5 | 95.547 | F4 | P1 | F5 | 105.537 | |
H6 | C2 | H7 | 120.626 |