Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-311G**
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.419 | 0.100 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.190 |
Highest value | CH3CH(NH2)COOH | Alanine | 1.531 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2 | Acetylene | 1.201 | 1 | 2 |
C2H4 | Ethylene | 1.331 | 1 | 2 |
C2H6 | Ethane | 1.529 | 1 | 2 |
HCCF | Fluoroacetylene | 1.190 | 1 | 2 |
C2H3Br | vinyl bromide | 1.323 | 1 | 2 |
C3H5 | Allyl radical | 1.384 | 1 | 3 |
1.384 | 1 | 4 | ||
C3H6 | Cyclopropane | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
1.504 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.502 | 1 | 2 |
1.328 | 2 | 3 | ||
C4 | Carbon tetramer | 1.285 | 1 | 2 |
1.307 | 1 | 3 | ||
1.307 | 2 | 4 | ||
C3H4O | allenol | 1.305 | 1 | 2 |
1.305 | 2 | 3 | ||
C3H2N2 | Malononitrile | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
CH3CH(NH2)COOH | Alanine | 1.521 | 2 | 3 |
1.531 | 3 | 4 | ||
NH2CH2CH2COOH | β–alanine | 1.525 | 2 | 3 |
1.522 | 3 | 4 | ||
CH3NHCH2COOH | Sarcosine | 1.523 | 3 | 4 |
C5H12O | 3-Pentanol | 1.519 | 1 | 2 |
1.524 | 1 | 3 | ||
1.523 | 2 | 4 | ||
1.525 | 3 | 5 | ||
C6H5COOH | benzoic acid | 1.390 | 1 | 2 |
1.389 | 1 | 6 | ||
1.486 | 1 | 7 | ||
1.383 | 2 | 3 | ||
1.388 | 3 | 4 | ||
1.386 | 4 | 5 | ||
1.385 | 5 | 6 |