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 | -5158.454454 |
Energy at 298.15K | |
HF Energy | -5158.282019 |
Nuclear repulsion energy | 324.169198 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3241 | 3143 | |||||
A' | 579 | 561 | |||||
A' | 392 | 380 | |||||
A' | 174 | 169 | |||||
A" | 1189 | 1153 | |||||
A" | 752 | 729 |
A | B | C |
---|---|---|
1.22156 | 0.03756 | 0.03646 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.853 | 0.000 |
H2 | -0.458 | 1.832 | 0.000 |
Br3 | 0.006 | -0.099 | 1.686 |
Br4 | 0.006 | -0.099 | -1.686 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0834 | 1.9362 | 1.9362 | H2 | 1.0834 | 2.6050 | 2.6050 | Br3 | 1.9362 | 2.6050 | 3.3722 | Br4 | 1.9362 | 2.6050 | 3.3722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.372 | H2 | C1 | Br4 | 116.372 | |
Br3 | C1 | Br4 | 121.105 |