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 | -5183.965699 |
Energy at 298.15K | |
HF Energy | -5183.229787 |
Nuclear repulsion energy | 335.448854 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3242 | 3099 | |||||
A' | 619 | 592 | |||||
A' | 453 | 433 | |||||
A' | 184 | 176 | |||||
A" | 1214 | 1160 | |||||
A" | 768 | 734 |
A | B | C |
---|---|---|
1.27040 | 0.04038 | 0.03917 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.835 | 0.000 |
H2 | -0.490 | 1.794 | 0.000 |
Br3 | 0.006 | -0.097 | 1.626 |
Br4 | 0.006 | -0.097 | -1.626 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0798 | 1.8740 | 1.8740 | H2 | 1.0798 | 2.5428 | 2.5428 | Br3 | 1.8740 | 2.5428 | 3.2518 | Br4 | 1.8740 | 2.5428 | 3.2518 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.213 | H2 | C1 | Br4 | 116.213 | |
Br3 | C1 | Br4 | 120.360 |