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 | -375.328924 |
Energy at 298.15K | -375.330658 |
HF Energy | -374.568810 |
Nuclear repulsion energy | 172.153546 |
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' | 3336 | 3146 | 6.79 | |||
2 | A' | 1866 | 1759 | 60.66 | |||
3 | A' | 1414 | 1334 | 116.46 | |||
4 | A' | 1315 | 1240 | 169.78 | |||
5 | A' | 1198 | 1130 | 120.10 | |||
6 | A' | 949 | 895 | 56.05 | |||
7 | A' | 620 | 584 | 3.33 | |||
8 | A' | 480 | 453 | 2.42 | |||
9 | A' | 225 | 212 | 4.61 | |||
10 | A" | 763 | 720 | 29.47 | |||
11 | A" | 549 | 518 | 2.96 | |||
12 | A" | 309 | 292 | 5.11 |
A | B | C |
---|---|---|
0.34857 | 0.12779 | 0.09351 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.437 | 0.000 |
C2 | -0.718 | -0.683 | 0.000 |
F3 | 1.328 | 0.479 | 0.000 |
F4 | -0.546 | 1.648 | 0.000 |
F5 | -0.103 | -1.885 | 0.000 |
H6 | -1.799 | -0.706 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3304 | 1.3287 | 1.3291 | 2.3237 | 2.1309 | C2 | 1.3304 | 2.3530 | 2.3378 | 1.3500 | 1.0807 | F3 | 1.3287 | 2.3530 | 2.2096 | 2.7627 | 3.3435 | F4 | 1.3291 | 2.3378 | 2.2096 | 3.5608 | 2.6664 | F5 | 2.3237 | 1.3500 | 2.7627 | 3.5608 | 2.0654 | H6 | 2.1309 | 1.0807 | 3.3435 | 2.6664 | 2.0654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.208 | C1 | C2 | H6 | 123.872 | |
C2 | C1 | F3 | 124.475 | C2 | C1 | F4 | 123.050 | |
F3 | C1 | F4 | 112.475 | F5 | C2 | H6 | 115.920 |