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 | -2698.028118 |
Energy at 298.15K | -2698.033487 |
HF Energy | -2697.750365 |
Nuclear repulsion energy | 158.623456 |
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' | 3108 | 3042 | ||||
2 | A' | 1560 | 1527 | ||||
3 | A' | 1371 | 1342 | ||||
4 | A' | 1074 | 1052 | ||||
5 | A' | 596 | 583 | ||||
6 | A' | 279 | 273 | ||||
7 | A" | 3183 | 3116 | ||||
8 | A" | 1251 | 1225 | ||||
9 | A" | 933 | 913 |
A | B | C |
---|---|---|
1.26264 | 0.11453 | 0.10722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.536 | -1.173 | 0.000 |
F2 | -0.607 | -1.995 | 0.000 |
Br3 | 0.000 | 0.790 | 0.000 |
H4 | 1.123 | -1.324 | 0.906 |
H5 | 1.123 | -1.324 | -0.906 |
C1 | F2 | Br3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4066 | 2.0349 | 1.0905 | 1.0905 | F2 | 1.4066 | 2.8496 | 2.0642 | 2.0642 | Br3 | 2.0349 | 2.8496 | 2.5597 | 2.5597 | H4 | 1.0905 | 2.0642 | 2.5597 | 1.8130 | H5 | 1.0905 | 2.0642 | 2.5597 | 1.8130 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 110.457 | F2 | C1 | H4 | 110.872 | |
F2 | C1 | H5 | 110.872 | Br3 | C1 | H4 | 105.981 | |
Br3 | C1 | H5 | 105.981 | H4 | C1 | H5 | 112.452 |