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 | -508.214273 |
Energy at 298.15K | -508.216691 |
HF Energy | -507.607731 |
Nuclear repulsion energy | 275.239352 |
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' | 1444 | 1349 | 251.28 | |||
2 | A' | 1302 | 1217 | 386.05 | |||
3 | A' | 1122 | 1048 | 7.92 | |||
4 | A' | 892 | 833 | 4.95 | |||
5 | A' | 675 | 631 | 17.59 | |||
6 | A' | 584 | 545 | 13.17 | |||
7 | A' | 433 | 405 | 1.28 | |||
8 | A' | 252 | 235 | 2.35 | |||
9 | A" | 1420 | 1326 | 356.96 | |||
10 | A" | 609 | 569 | 19.63 | |||
11 | A" | 427 | 399 | 0.07 | |||
12 | A" | 122 | 114 | 0.00 |
A | B | C |
---|---|---|
0.18033 | 0.10062 | 0.09898 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.320 | 0.212 | 0.000 |
O2 | -1.087 | 0.338 | 0.000 |
F3 | -1.534 | -1.059 | 0.000 |
F4 | 0.762 | 1.480 | 0.000 |
F5 | 0.762 | -0.431 | 1.093 |
F6 | 0.762 | -0.431 | -1.093 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4127 | 2.2480 | 1.3430 | 1.3427 | 1.3427 | O2 | 1.4127 | 1.4671 | 2.1734 | 2.2814 | 2.2814 | F3 | 2.2480 | 1.4671 | 3.4235 | 2.6191 | 2.6191 | F4 | 1.3430 | 2.1734 | 3.4235 | 2.2017 | 2.2017 | F5 | 1.3427 | 2.2814 | 2.6191 | 2.2017 | 2.1851 | F6 | 1.3427 | 2.2814 | 2.6191 | 2.2017 | 2.1851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 102.615 | O2 | C1 | F4 | 104.094 | |
O2 | C1 | F5 | 111.757 | O2 | C1 | F6 | 111.757 | |
F4 | C1 | F5 | 110.122 | F4 | C1 | F6 | 110.122 | |
F5 | C1 | F6 | 108.918 |