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 | -522.261577 |
Energy at 298.15K | -522.264731 |
HF Energy | -521.490258 |
Nuclear repulsion energy | 331.824344 |
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' | 3568 | 3469 | 41.96 | |||
2 | A' | 1836 | 1785 | 138.96 | |||
3 | A' | 1445 | 1405 | 22.51 | |||
4 | A' | 1338 | 1301 | 131.44 | |||
5 | A' | 1253 | 1219 | 169.17 | |||
6 | A' | 1115 | 1085 | 309.83 | |||
7 | A' | 773 | 752 | 2.01 | |||
8 | A' | 651 | 633 | 73.38 | |||
9 | A' | 580 | 564 | 20.58 | |||
10 | A' | 424 | 412 | 0.36 | |||
11 | A' | 384 | 373 | 2.54 | |||
12 | A' | 225 | 219 | 0.98 | |||
13 | A" | 1304 | 1268 | 226.75 | |||
14 | A" | 763 | 741 | 16.97 | |||
15 | A" | 582 | 566 | 180.86 | |||
16 | A" | 491 | 477 | 1.55 | |||
17 | A" | 234 | 228 | 0.10 | |||
18 | A" | 40 | 39 | 0.79 |
A | B | C |
---|---|---|
0.12250 | 0.08232 | 0.06766 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.089 | 0.586 | 0.000 |
C2 | -0.310 | -0.891 | 0.000 |
O3 | 0.834 | -1.645 | 0.000 |
O4 | -1.453 | -1.315 | 0.000 |
F5 | -1.037 | 1.356 | 0.000 |
F6 | 0.834 | 0.885 | 1.108 |
F7 | 0.834 | 0.885 | -1.108 |
H8 | 0.605 | -2.610 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5294 | 2.3518 | 2.4474 | 1.3637 | 1.3680 | 1.3680 | 3.2372 | C2 | 1.5294 | 1.3702 | 1.2188 | 2.3611 | 2.3848 | 2.3848 | 1.9478 | O3 | 2.3518 | 1.3702 | 2.3101 | 3.5360 | 2.7614 | 2.7614 | 0.9917 | O4 | 2.4474 | 1.2188 | 2.3101 | 2.7033 | 3.3607 | 3.3607 | 2.4314 | F5 | 1.3637 | 2.3611 | 3.5360 | 2.7033 | 2.2244 | 2.2244 | 4.2924 | F6 | 1.3680 | 2.3848 | 2.7614 | 3.3607 | 2.2244 | 2.2154 | 3.6730 | F7 | 1.3680 | 2.3848 | 2.7614 | 3.3607 | 2.2244 | 2.2154 | 3.6730 | H8 | 3.2372 | 1.9478 | 0.9917 | 2.4314 | 4.2924 | 3.6730 | 3.6730 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 108.284 | C1 | C2 | O4 | 125.501 | |
C2 | C1 | F5 | 109.267 | C2 | C1 | F6 | 110.666 | |
C2 | C1 | F7 | 110.666 | C2 | O3 | H8 | 110.085 | |
O3 | C2 | O4 | 126.215 | F5 | C1 | F6 | 109.034 | |
F5 | C1 | F7 | 109.034 | F6 | C1 | F7 | 108.136 |