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 | -409.915693 |
Energy at 298.15K | -409.918724 |
HF Energy | -409.416525 |
Nuclear repulsion energy | 202.969172 |
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' | 3728 | 3469 | 71.94 | |||
2 | A' | 1544 | 1437 | 222.93 | |||
3 | A' | 1373 | 1277 | 424.80 | |||
4 | A' | 1184 | 1101 | 243.77 | |||
5 | A' | 914 | 850 | 0.43 | |||
6 | A' | 631 | 588 | 14.04 | |||
7 | A' | 598 | 556 | 33.31 | |||
8 | A' | 442 | 411 | 4.99 | |||
9 | A" | 1356 | 1262 | 404.98 | |||
10 | A" | 630 | 586 | 31.53 | |||
11 | A" | 454 | 423 | 22.66 | |||
12 | A" | 195 | 181 | 161.02 |
A | B | C |
---|---|---|
0.18534 | 0.18273 | 0.18185 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.004 | 0.021 | 0.000 |
O2 | -1.053 | 0.878 | 0.000 |
F3 | 1.136 | 0.744 | 0.000 |
F4 | 0.004 | -0.792 | 1.091 |
F5 | 0.004 | -0.792 | -1.091 |
H6 | -1.913 | 0.411 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3607 | 1.3428 | 1.3613 | 1.3613 | 1.9571 | O2 | 1.3607 | 2.1930 | 2.2582 | 2.2582 | 0.9796 | F3 | 1.3428 | 2.1930 | 2.1983 | 2.1983 | 3.0678 | F4 | 1.3613 | 2.2582 | 2.1983 | 2.1827 | 2.5134 | F5 | 1.3613 | 2.2582 | 2.1983 | 2.1827 | 2.5134 | H6 | 1.9571 | 0.9796 | 3.0678 | 2.5134 | 2.5134 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 112.471 | O2 | C1 | F3 | 108.412 | |
O2 | C1 | F4 | 112.111 | O2 | C1 | F5 | 112.111 | |
F3 | C1 | F4 | 108.767 | F3 | C1 | F5 | 108.767 | |
F4 | C1 | F5 | 106.580 |