Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/6-311G**
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0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.323 | 0.139 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C3H2N2 | Malononitrile | 1.142 |
Highest value | NH2CH2CH2COOH | β–alanine | 1.463 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrCN | Cyanogen bromide | 1.149 | 1 | 2 |
NHCHNH2 | aminomethanimine | 1.378 | 1 | 2 |
1.265 | 1 | 3 | ||
C3H2N2 | Malononitrile | 1.142 | 2 | 6 |
1.142 | 3 | 7 | ||
CH3CH(NH2)COOH | Alanine | 1.460 | 1 | 3 |
NH2CH2CH2COOH | β–alanine | 1.463 | 1 | 2 |
CH3NHCH2COOH | Sarcosine | 1.454 | 1 | 2 |
1.451 | 1 | 3 |