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 | -3068.825677 |
Energy at 298.15K | -3068.830957 |
HF Energy | -3068.395113 |
Nuclear repulsion energy | 217.125252 |
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' | 3191 | 3026 | ||||
2 | A' | 1505 | 1427 | ||||
3 | A' | 1298 | 1231 | ||||
4 | A' | 771 | 731 | ||||
5 | A' | 610 | 579 | ||||
6 | A' | 233 | 221 | ||||
7 | A" | 3279 | 3110 | ||||
8 | A" | 1190 | 1129 | ||||
9 | A" | 872 | 827 |
A | B | C |
---|---|---|
0.97429 | 0.06946 | 0.06566 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.036 | 0.000 |
Br2 | 0.840 | -0.732 | 0.000 |
Cl3 | -1.769 | 0.959 | 0.000 |
H4 | 0.335 | 1.542 | 0.898 |
H5 | 0.335 | 1.542 | -0.898 |
C1 | Br2 | Cl3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9569 | 1.7711 | 1.0837 | 1.0837 | Br2 | 1.9569 | 3.1097 | 2.4966 | 2.4966 | Cl3 | 1.7711 | 3.1097 | 2.3607 | 2.3607 | H4 | 1.0837 | 2.4966 | 2.3607 | 1.7951 | H5 | 1.0837 | 2.4966 | 2.3607 | 1.7951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.961 | Br2 | C1 | H4 | 106.844 | |
Br2 | C1 | H5 | 106.844 | Cl3 | C1 | H4 | 109.186 | |
Cl3 | C1 | H5 | 109.186 | H4 | C1 | H5 | 111.833 |