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 | -3071.352722 |
Energy at 298.15K | -3071.358006 |
HF Energy | -3070.905165 |
Nuclear repulsion energy | 217.104876 |
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' | 3121 | 3004 | ||||
2 | A' | 1478 | 1423 | ||||
3 | A' | 1307 | 1258 | ||||
4 | A' | 763 | 735 | ||||
5 | A' | 615 | 592 | ||||
6 | A' | 232 | 224 | ||||
7 | A" | 3200 | 3080 | ||||
8 | A" | 1194 | 1149 | ||||
9 | A" | 874 | 841 |
A | B | C |
---|---|---|
0.98273 | 0.06929 | 0.06555 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.027 | 0.000 |
Br2 | 0.843 | -0.730 | 0.000 |
Cl3 | -1.774 | 0.959 | 0.000 |
H4 | 0.329 | 1.544 | 0.900 |
H5 | 0.329 | 1.544 | -0.900 |
C1 | Br2 | Cl3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9488 | 1.7748 | 1.0887 | 1.0887 | Br2 | 1.9488 | 3.1144 | 2.4988 | 2.4988 | Cl3 | 1.7748 | 3.1144 | 2.3609 | 2.3609 | H4 | 1.0887 | 2.4988 | 2.3609 | 1.7997 | H5 | 1.0887 | 2.4988 | 2.3609 | 1.7997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 113.441 | Br2 | C1 | H4 | 107.287 | |
Br2 | C1 | H5 | 107.287 | Cl3 | C1 | H4 | 108.689 | |
Cl3 | C1 | H5 | 108.689 | H4 | C1 | H5 | 111.484 |