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 | -5178.542752 |
Energy at 298.15K | |
HF Energy | -5178.170335 |
Nuclear repulsion energy | 335.755747 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3236 | 3113 | |||||
A' | 628 | 604 | |||||
A' | 488 | 470 | |||||
A' | 189 | 181 | |||||
A" | 1208 | 1162 | |||||
A" | 752 | 723 |
A | B | C |
---|---|---|
1.20871 | 0.04074 | 0.03946 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.861 | 0.000 |
H2 | -0.536 | 1.802 | 0.000 |
Br3 | 0.007 | -0.100 | 1.619 |
Br4 | 0.007 | -0.100 | -1.619 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0864 | 1.8821 | 1.8821 | H2 | 1.0864 | 2.5553 | 2.5553 | Br3 | 1.8821 | 2.5553 | 3.2373 | Br4 | 1.8821 | 2.5553 | 3.2373 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.222 | H2 | C1 | Br4 | 116.222 | |
Br3 | C1 | Br4 | 118.641 |