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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -3530.792123 |
Energy at 298.15K | -3530.796520 |
HF Energy | -3529.941803 |
Nuclear repulsion energy | 394.466974 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3185 | 3022 | ||||
2 | A' | 1202 | 1140 | ||||
3 | A' | 746 | 707 | ||||
4 | A' | 613 | 582 | ||||
5 | A' | 330 | 313 | ||||
6 | A' | 222 | 211 | ||||
7 | A" | 1236 | 1173 | ||||
8 | A" | 785 | 744 | ||||
9 | A" | 215 | 204 |
A | B | C |
---|---|---|
0.10854 | 0.06057 | 0.03995 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.672 | -0.132 | 0.000 |
H2 | -1.577 | 0.460 | 0.000 |
Br3 | 0.813 | 1.110 | 0.000 |
Cl4 | -0.672 | -1.133 | 1.462 |
Cl5 | -0.672 | -1.133 | -1.462 |
C1 | H2 | Br3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0815 | 1.9350 | 1.7719 | 1.7719 | H2 | 1.0815 | 2.4762 | 2.3440 | 2.3440 | Br3 | 1.9350 | 2.4762 | 3.0611 | 3.0611 | Cl4 | 1.7719 | 2.3440 | 3.0611 | 2.9237 | Cl5 | 1.7719 | 2.3440 | 3.0611 | 2.9237 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 106.910 | H2 | C1 | Cl4 | 108.011 | |
H2 | C1 | Cl5 | 108.011 | Br3 | C1 | Cl4 | 111.259 | |
Br3 | C1 | Cl5 | 111.259 | Cl4 | C1 | Cl5 | 111.184 |