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 | -5184.078457 |
Energy at 298.15K | |
HF Energy | -5183.334101 |
Nuclear repulsion energy | 339.307617 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3263 | 3122 | |||||
A' | 627 | 600 | |||||
A' | 364 | 348 | |||||
A' | 188 | 180 | |||||
A" | 1202 | 1150 | |||||
A" | 808 | 773 |
A | B | C |
---|---|---|
1.30287 | 0.04131 | 0.04006 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.005 | 0.820 | 0.000 |
H2 | -0.385 | 1.818 | 0.000 |
Br3 | 0.005 | -0.096 | 1.608 |
Br4 | 0.005 | -0.096 | -1.608 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0716 | 1.8505 | 1.8505 | H2 | 1.0716 | 2.5300 | 2.5300 | Br3 | 1.8505 | 2.5300 | 3.2155 | Br4 | 1.8505 | 2.5300 | 3.2155 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 117.453 | H2 | C1 | Br4 | 117.453 | |
Br3 | C1 | Br4 | 120.650 |