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 | -412.456178 |
Energy at 298.15K | -412.459304 |
HF Energy | -411.645190 |
Nuclear repulsion energy | 205.449032 |
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' | 3818 | 3583 | 90.18 | |||
2 | A' | 1503 | 1411 | 209.53 | |||
3 | A' | 1385 | 1300 | 507.49 | |||
4 | A' | 1188 | 1115 | 167.09 | |||
5 | A' | 930 | 873 | 3.59 | |||
6 | A' | 644 | 605 | 7.29 | |||
7 | A' | 610 | 572 | 20.65 | |||
8 | A' | 447 | 419 | 4.33 | |||
9 | A" | 1297 | 1217 | 395.66 | |||
10 | A" | 634 | 595 | 9.91 | |||
11 | A" | 462 | 433 | 23.18 | |||
12 | A" | 251 | 236 | 124.75 |
A | B | C |
---|---|---|
0.18998 | 0.18726 | 0.18625 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.005 | 0.022 | 0.000 |
O2 | -1.044 | 0.871 | 0.000 |
F3 | 1.122 | 0.736 | 0.000 |
F4 | 0.005 | -0.782 | 1.078 |
F5 | 0.005 | -0.782 | -1.078 |
H6 | -1.863 | 0.350 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3488 | 1.3264 | 1.3444 | 1.3444 | 1.8960 | O2 | 1.3488 | 2.1703 | 2.2341 | 2.2341 | 0.9709 | F3 | 1.3264 | 2.1703 | 2.1712 | 2.1712 | 3.0102 | F4 | 1.3444 | 2.2341 | 2.1712 | 2.1552 | 2.4351 | F5 | 1.3444 | 2.2341 | 2.1712 | 2.1552 | 2.4351 | H6 | 1.8960 | 0.9709 | 3.0102 | 2.4351 | 2.4351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.546 | O2 | C1 | F3 | 108.439 | |
O2 | C1 | F4 | 112.104 | O2 | C1 | F5 | 112.104 | |
F3 | C1 | F4 | 108.771 | F3 | C1 | F5 | 108.771 | |
F4 | C1 | F5 | 106.557 |