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 | -2711.394947 |
Energy at 298.15K | -2711.400381 |
HF Energy | -2710.861554 |
Nuclear repulsion energy | 163.693780 |
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' | 3103 | 3034 | ||||
2 | A' | 1464 | 1432 | ||||
3 | A' | 1326 | 1297 | ||||
4 | A' | 1041 | 1018 | ||||
5 | A' | 649 | 635 | ||||
6 | A' | 312 | 305 | ||||
7 | A" | 3193 | 3122 | ||||
8 | A" | 1225 | 1198 | ||||
9 | A" | 937 | 916 |
A | B | C |
---|---|---|
1.29358 | 0.12321 | 0.11511 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.529 | -1.116 | 0.000 |
F2 | -0.598 | -1.925 | 0.000 |
Br3 | 0.000 | 0.761 | 0.000 |
H4 | 1.103 | -1.300 | 0.919 |
H5 | 1.103 | -1.300 | -0.919 |
C1 | F2 | Br3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3871 | 1.9494 | 1.0990 | 1.0990 | F2 | 1.3871 | 2.7516 | 2.0312 | 2.0312 | Br3 | 1.9494 | 2.7516 | 2.5112 | 2.5112 | H4 | 1.0990 | 2.0312 | 2.5112 | 1.8380 | H5 | 1.0990 | 2.0312 | 2.5112 | 1.8380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 109.975 | F2 | C1 | H4 | 109.029 | |
F2 | C1 | H5 | 109.029 | Br3 | C1 | H4 | 107.638 | |
Br3 | C1 | H5 | 107.638 | H4 | C1 | H5 | 113.490 |