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 | -526.091729 |
Energy at 298.15K | -526.094817 |
HF Energy | -525.815228 |
Nuclear repulsion energy | 329.447187 |
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' | 3626 | 3626 | 80.67 | |||
2 | A' | 1743 | 1743 | 183.88 | |||
3 | A' | 1424 | 1424 | 31.12 | |||
4 | A' | 1245 | 1245 | 69.41 | |||
5 | A' | 1195 | 1195 | 236.01 | |||
6 | A' | 1093 | 1093 | 301.43 | |||
7 | A' | 757 | 757 | 7.58 | |||
8 | A' | 633 | 633 | 69.85 | |||
9 | A' | 561 | 561 | 14.52 | |||
10 | A' | 407 | 407 | 0.57 | |||
11 | A' | 387 | 387 | 2.48 | |||
12 | A' | 240 | 240 | 1.22 | |||
13 | A" | 1178 | 1178 | 256.68 | |||
14 | A" | 750 | 750 | 37.48 | |||
15 | A" | 607 | 607 | 170.13 | |||
16 | A" | 469 | 469 | 0.01 | |||
17 | A" | 239 | 239 | 0.06 | |||
18 | A" | 37 | 37 | 1.42 |
A | B | C |
---|---|---|
0.12060 | 0.08104 | 0.06692 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.084 | 0.579 | 0.000 |
C2 | -0.298 | -0.898 | 0.000 |
O3 | 0.836 | -1.659 | 0.000 |
O4 | -1.454 | -1.320 | 0.000 |
F5 | -1.048 | 1.366 | 0.000 |
F6 | 0.836 | 0.893 | 1.123 |
F7 | 0.836 | 0.893 | -1.123 |
H8 | 0.630 | -2.619 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5256 | 2.3604 | 2.4433 | 1.3790 | 1.3878 | 1.3878 | 3.2434 | C2 | 1.5256 | 1.3647 | 1.2308 | 2.3857 | 2.3991 | 2.3991 | 1.9541 | O3 | 2.3604 | 1.3647 | 2.3146 | 3.5636 | 2.7882 | 2.7882 | 0.9815 | O4 | 2.4433 | 1.2308 | 2.3146 | 2.7165 | 3.3767 | 3.3767 | 2.4552 | F5 | 1.3790 | 2.3857 | 3.5636 | 2.7165 | 2.2438 | 2.2438 | 4.3235 | F6 | 1.3878 | 2.3991 | 2.7882 | 3.3767 | 2.2438 | 2.2468 | 3.6926 | F7 | 1.3878 | 2.3991 | 2.7882 | 3.3767 | 2.2438 | 2.2468 | 3.6926 | H8 | 3.2434 | 1.9541 | 0.9815 | 2.4552 | 4.3235 | 3.6926 | 3.6926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 109.380 | C1 | C2 | O4 | 124.509 | |
C2 | C1 | F5 | 110.342 | C2 | C1 | F6 | 110.782 | |
C2 | C1 | F7 | 110.782 | C2 | O3 | H8 | 111.749 | |
O3 | C2 | O4 | 126.112 | F5 | C1 | F6 | 108.381 | |
F5 | C1 | F7 | 108.381 | F6 | C1 | F7 | 108.087 |