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 | -510.896793 |
Energy at 298.15K | -510.898894 |
HF Energy | -510.159531 |
Nuclear repulsion energy | 267.247789 |
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' | 1258 | 1195 | 255.27 | |||
2 | A' | 1166 | 1108 | 329.78 | |||
3 | A' | 885 | 841 | 1.45 | |||
4 | A' | 797 | 757 | 1.01 | |||
5 | A' | 612 | 581 | 15.81 | |||
6 | A' | 528 | 502 | 9.33 | |||
7 | A' | 393 | 373 | 0.69 | |||
8 | A' | 233 | 221 | 1.63 | |||
9 | A" | 1232 | 1170 | 343.77 | |||
10 | A" | 557 | 529 | 11.91 | |||
11 | A" | 382 | 363 | 0.01 | |||
12 | A" | 121 | 115 | 0.00 |
A | B | C |
---|---|---|
0.16991 | 0.09496 | 0.09313 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.325 | 0.215 | 0.000 |
O2 | -1.104 | 0.364 | 0.000 |
F3 | -1.596 | -1.086 | 0.000 |
F4 | 0.787 | 1.519 | 0.000 |
F5 | 0.787 | -0.450 | 1.122 |
F6 | 0.787 | -0.450 | -1.122 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4365 | 2.3202 | 1.3831 | 1.3837 | 1.3837 | O2 | 1.4365 | 1.5316 | 2.2150 | 2.3444 | 2.3444 | F3 | 2.3202 | 1.5316 | 3.5302 | 2.7098 | 2.7098 | F4 | 1.3831 | 2.2150 | 3.5302 | 2.2659 | 2.2659 | F5 | 1.3837 | 2.3444 | 2.7098 | 2.2659 | 2.2447 | F6 | 1.3837 | 2.3444 | 2.7098 | 2.2659 | 2.2447 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 102.786 | O2 | C1 | F4 | 103.533 | |
O2 | C1 | F5 | 112.453 | O2 | C1 | F6 | 112.453 | |
F4 | C1 | F5 | 109.958 | F4 | C1 | F6 | 109.958 | |
F5 | C1 | F6 | 108.407 |