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 | -5183.620650 |
Energy at 298.15K | |
HF Energy | -5183.174503 |
Nuclear repulsion energy | 335.173798 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3194 | 3123 | |||||
A' | 630 | 616 | |||||
A' | 485 | 474 | |||||
A' | 185 | 181 | |||||
A" | 1174 | 1148 | |||||
A" | 767 | 750 |
A | B | C |
---|---|---|
1.22990 | 0.04049 | 0.03924 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.851 | 0.000 |
H2 | -0.552 | 1.793 | 0.000 |
Br3 | 0.007 | -0.099 | 1.624 |
Br4 | 0.007 | -0.099 | -1.624 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0952 | 1.8810 | 1.8810 | H2 | 1.0952 | 2.5547 | 2.5547 | Br3 | 1.8810 | 2.5547 | 3.2473 | Br4 | 1.8810 | 2.5547 | 3.2473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 115.727 | H2 | C1 | Br4 | 115.727 | |
Br3 | C1 | Br4 | 119.351 |