Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/3-21G*
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.913 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.729 |
Highest value | CH3CHBrCH3 | i-propyl bromide | 1.973 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.881 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.729 | 1 | 2 |
CH2Br | bromomethyl radical | 1.877 | 1 | 2 |
CH3Br | methyl bromide | 1.953 | 1 | 2 |
COHBr | Formyl bromide | 1.924 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.879 | 1 | 3 |
1.879 | 1 | 4 | ||
COBr2 | Carbonic dibromide | 1.909 | 1 | 3 |
1.909 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.884 | 1 | 2 |
1.884 | 1 | 3 | ||
1.884 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.932 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.932 | 1 | 4 |
1.932 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.920 | 1 | 3 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.960 | 1 | 3 |
1.960 | 2 | 4 | ||
CH3CHBrCH3 | i-propyl bromide | 1.973 | 1 | 2 |
CH3CH2CH2Br | n-propyl bromide | 1.963 | 1 | 4 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.912 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.935 | 1 | 2 |
1.935 | 1 | 3 | ||
1.935 | 1 | 4 | ||
1.935 | 1 | 5 |