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 | -3056.329767 |
Energy at 298.15K | -3056.334955 |
HF Energy | -3056.151422 |
Nuclear repulsion energy | 210.082022 |
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' | 3212 | 3065 | 2.72 | |||
2 | A' | 1521 | 1452 | 0.49 | |||
3 | A' | 1290 | 1231 | 51.41 | |||
4 | A' | 669 | 639 | 88.58 | |||
5 | A' | 585 | 559 | 7.90 | |||
6 | A' | 212 | 202 | 0.56 | |||
7 | A" | 3304 | 3154 | 0.01 | |||
8 | A" | 1169 | 1116 | 0.03 | |||
9 | A" | 845 | 806 | 4.88 |
A | B | C |
---|---|---|
0.90249 | 0.06474 | 0.06113 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.054 | 0.000 |
Br2 | 0.903 | -0.712 | 0.000 |
Cl3 | -1.890 | 0.906 | 0.000 |
H4 | 0.265 | 1.587 | 0.905 |
H5 | 0.265 | 1.587 | -0.905 |
C1 | Br2 | Cl3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9836 | 1.8963 | 1.0831 | 1.0831 | Br2 | 1.9836 | 3.2282 | 2.5518 | 2.5518 | Cl3 | 1.8963 | 3.2282 | 2.4349 | 2.4349 | H4 | 1.0831 | 2.5518 | 2.4349 | 1.8101 | H5 | 1.0831 | 2.5518 | 2.4349 | 1.8101 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.597 | Br2 | C1 | H4 | 109.066 | |
Br2 | C1 | H5 | 109.066 | Cl3 | C1 | H4 | 106.395 | |
Cl3 | C1 | H5 | 106.395 | H4 | C1 | H5 | 113.353 |