Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -549.583666 |
Energy at 298.15K | -549.585618 |
HF Energy | -548.383414 |
Nuclear repulsion energy | 335.696987 |
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' | 1988 | 1988 | 189.29 | |||
2 | A' | 1414 | 1414 | 95.81 | |||
3 | A' | 1327 | 1327 | 327.40 | |||
4 | A' | 1148 | 1148 | 298.60 | |||
5 | A' | 824 | 824 | 6.38 | |||
6 | A' | 703 | 703 | 50.50 | |||
7 | A' | 605 | 605 | 2.11 | |||
8 | A' | 434 | 434 | 2.42 | |||
9 | A' | 395 | 395 | 0.07 | |||
10 | A' | 229 | 229 | 3.99 | |||
11 | A" | 1277 | 1277 | 301.12 | |||
12 | A" | 783 | 783 | 14.49 | |||
13 | A" | 527 | 527 | 9.67 | |||
14 | A" | 243 | 243 | 6.21 | |||
15 | A" | 48 | 48 | 0.47 |
A | B | C |
---|---|---|
0.12731 | 0.08305 | 0.06853 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.077 | 0.583 | 0.000 |
C2 | -0.305 | -0.906 | 0.000 |
O3 | -1.402 | -1.348 | 0.000 |
F4 | -1.014 | 1.336 | 0.000 |
F5 | 0.804 | 0.864 | 1.085 |
F6 | 0.804 | 0.864 | -1.085 |
F7 | 0.804 | -1.650 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5369 | 2.4328 | 1.3262 | 1.3354 | 1.3354 | 2.3486 | C2 | 1.5369 | 1.1833 | 2.3513 | 2.3529 | 2.3529 | 1.3356 | O3 | 2.4328 | 1.1833 | 2.7120 | 3.3070 | 3.3070 | 2.2268 | F4 | 1.3262 | 2.3513 | 2.7120 | 2.1694 | 2.1694 | 3.4963 | F5 | 1.3354 | 2.3529 | 3.3070 | 2.1694 | 2.1693 | 2.7380 | F6 | 1.3354 | 2.3529 | 3.3070 | 2.1694 | 2.1693 | 2.7380 | F7 | 2.3486 | 1.3356 | 2.2268 | 3.4963 | 2.7380 | 2.7380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.355 | C1 | C2 | F7 | 109.491 | |
C2 | C1 | F4 | 110.198 | C2 | C1 | F5 | 109.807 | |
C2 | C1 | F6 | 109.807 | O3 | C2 | F7 | 124.154 | |
F4 | C1 | F5 | 109.188 | F4 | C1 | F6 | 109.188 | |
F5 | C1 | F6 | 108.626 |