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 | -503.522637 |
Energy at 298.15K | -503.524427 |
HF Energy | -503.355162 |
Nuclear repulsion energy | 269.305643 |
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' | 1447 | 1261 | 106.87 | |||
2 | A' | 1348 | 1175 | 10.79 | |||
3 | A' | 1260 | 1099 | 142.25 | |||
4 | A' | 878 | 766 | 1.18 | |||
5 | A' | 632 | 551 | 12.96 | |||
6 | A' | 518 | 452 | 8.63 | |||
7 | A' | 388 | 339 | 0.94 | |||
8 | A' | 221 | 193 | 1.26 | |||
9 | A" | 1400 | 1220 | 142.81 | |||
10 | A" | 533 | 465 | 13.57 | |||
11 | A" | 374 | 326 | 0.29 | |||
12 | A" | 67 | 59 | 0.12 |
A | B | C |
---|---|---|
0.17052 | 0.09662 | 0.09527 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.330 | 0.219 | 0.000 |
O2 | -1.160 | 0.304 | 0.000 |
F3 | -1.535 | -1.047 | 0.000 |
F4 | 0.782 | 1.523 | 0.000 |
F5 | 0.782 | -0.446 | 1.126 |
F6 | 0.782 | -0.446 | -1.126 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4920 | 2.2538 | 1.3807 | 1.3837 | 1.3837 | O2 | 1.4920 | 1.4018 | 2.2928 | 2.3667 | 2.3667 | F3 | 2.2538 | 1.4018 | 3.4603 | 2.6454 | 2.6454 | F4 | 1.3807 | 2.2928 | 3.4603 | 2.2688 | 2.2688 | F5 | 1.3837 | 2.3667 | 2.6454 | 2.2688 | 2.2523 | F6 | 1.3837 | 2.3667 | 2.6454 | 2.2688 | 2.2523 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 102.264 | O2 | C1 | F4 | 105.835 | |
O2 | C1 | F5 | 110.711 | O2 | C1 | F6 | 110.711 | |
F4 | C1 | F5 | 110.307 | F4 | C1 | F6 | 110.307 | |
F5 | C1 | F6 | 108.949 |