National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.B.4. (XII.A.4.)

List of experimental bond angles of type aCCN

Bond angles in degrees.
Click on an entry for more experimental geometry data.
Bond type Species Name Angle Comment
aCCN C4H9N Pyrrolidine 104.60 dependent
aC=CN C3H4N2 1H-Imidazole 105.48 from N with H
aC=CN C3H4N2 1H-Pyrazole 106.40
aC=CN C4H5N Pyrrole 107.70
aCC=N C2H2N2O Furazan 108.89
aC=CN C3H3NO Oxazole 109.10
aCCN CH3CH(NH2)COOH Alanine 110.10
aCCN C2H8N2 Ethylenediamine 110.20
aCCN C5H11N Piperidine 110.50
aC=CN C3H4N2 1H-Imidazole 110.69 from N w/o H
aCC=N C3H4N2 1H-Pyrazole 112.00
aCC=N C3H3NO Isoxazole 112.30
aCC=N C4H5NO Isoxazole, 5-methyl- 112.50 !assumed
aCC=N C4H5NO 3-Methylisoxazole 112.50 !assumed
aCCN H2NCH2COOH Glycine 113.00
aCCN CH3CSNH2 Ethanethioamide 114.80
aCCN CH3CH2NH2 Ethylamine 115.00
aCCN CH3CONH2 Acetamide 115.10
aCCN C4H4N2O2 Uracil 115.50
aCC=N CH3CHNOH Acetaldoxime 116.00 !assumed
aC=CN C2H3NO Nitrosoethylene 117.10
aCC=N C4H5NO 3-Methylisoxazole 118.80 !assumed
aC:C:N C4H4N2 1,3-Diazine 121.20
aC:C:N C4H4N2 Pyrazine 122.18 by symmetry
aC=CN C4H4N2O2 Uracil 122.30
aC:C:N C4H4N2 Pyridazine 123.70
aC:C:N C5H5N Pyridine 124.00
aCC#N CH(CN)3 tricyanomethane 177.00
aCC#N C3H2N2 Malononitrile 178.60
aCC#N C2H5CN ethyl cyanide 178.79 fixed at calculated value
aCC#N C4H4N2 Succinonitrile 180.00
aCC#N C2N2 Cyanogen 180.00
aCC#N C4H5N (E)-2-Butenenitrile 180.00 !assumed
Average 125.64 ±26.06
Min 104.60
Max 180.00