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 | -679.065871 |
Energy at 298.15K | -679.069582 |
HF Energy | -678.151968 |
Nuclear repulsion energy | 268.358591 |
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' | 3223 | 3124 | 17.82 | |||
2 | A' | 1367 | 1325 | 57.55 | |||
3 | A' | 1139 | 1104 | 207.76 | |||
4 | A' | 857 | 831 | 155.96 | |||
5 | A' | 776 | 752 | 99.65 | |||
6 | A' | 498 | 483 | 52.33 | |||
7 | A' | 439 | 425 | 53.97 | |||
8 | A' | 328 | 318 | 38.73 | |||
9 | A' | 238 | 231 | 1.06 | |||
10 | A" | 3349 | 3246 | 10.42 | |||
11 | A" | 960 | 931 | 198.35 | |||
12 | A" | 806 | 781 | 0.32 | |||
13 | A" | 436 | 423 | 0.13 | |||
14 | A" | 344 | 333 | 16.56 | |||
15 | A" | 207 | 201 | 1.49 |
A | B | C |
---|---|---|
0.15168 | 0.13797 | 0.12296 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.025 | 0.134 | 0.000 |
C2 | -0.502 | 1.695 | 0.000 |
F3 | 1.486 | -0.443 | 0.000 |
F4 | -0.502 | -0.702 | 1.269 |
F5 | -0.502 | -0.702 | -1.269 |
H6 | -0.472 | 2.228 | -0.949 |
H7 | -0.472 | 2.228 | 0.949 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6330 | 1.6179 | 1.5928 | 1.5928 | 2.3422 | 2.3422 | C2 | 1.6330 | 2.9203 | 2.7129 | 2.7129 | 1.0884 | 1.0884 | F3 | 1.6179 | 2.9203 | 2.3733 | 2.3733 | 3.4453 | 3.4453 | F4 | 1.5928 | 2.7129 | 2.3733 | 2.5385 | 3.6750 | 2.9478 | F5 | 1.5928 | 2.7129 | 2.3733 | 2.5385 | 2.9478 | 3.6750 | H6 | 2.3422 | 1.0884 | 3.4453 | 3.6750 | 2.9478 | 1.8974 | H7 | 2.3422 | 1.0884 | 3.4453 | 2.9478 | 3.6750 | 1.8974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 117.377 | P1 | C2 | H7 | 117.377 | |
C2 | P1 | F3 | 127.867 | C2 | P1 | F4 | 114.483 | |
C2 | P1 | F5 | 114.483 | F3 | P1 | F4 | 95.317 | |
F3 | P1 | F5 | 95.317 | F4 | P1 | F5 | 105.662 | |
H6 | C2 | H7 | 121.312 |