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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -212.845873 |
Energy at 298.15K | -212.845605 |
HF Energy | -212.195930 |
Nuclear repulsion energy | 59.955392 |
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' | 1877 | 1814 | ||||
2 | A' | 1043 | 1008 | ||||
3 | A' | 625 | 605 |
A | B | C |
---|---|---|
6.28142 | 0.37956 | 0.35793 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.021 | -0.436 | 0.000 |
C2 | 0.000 | 0.422 | 0.000 |
O3 | 1.148 | 0.173 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.3335 | 2.2532 | C2 | 1.3335 | 1.1751 | O3 | 2.2532 | 1.1751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 127.730 |