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Geometry for C4H5N (Cyclopropanecarbonitrile) 1A' CS

1910171554
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 INChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N

wB97X-D/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3269 2.0168 1.2654   2.0162 1.2654 0.3309
H2 0.3269 2.0168 -1.2654   2.0162 -1.2654 0.3309
H3 -1.1195 0.9082 -1.2516   0.9104 -1.2516 -1.1178
H4 -1.1195 0.9082 1.2516   0.9104 1.2516 -1.1178
H5 1.6544 0.3359 0.0000   0.3327 0.0000 1.6551
C6 0.5808 0.2177 0.0000   0.2166 0.0000 0.5812
N7 -0.2306 -2.2346 0.0000   -2.2341 0.0000 -0.2350
C8 0.1381 -1.1470 0.0000   -1.1473 0.0000 0.1358
C9 -0.2306 1.2527 0.7452   1.2531 0.7452 -0.2282
C10 -0.2306 1.2527 -0.7452   1.2531 -0.7452 -0.2282
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 C6 N7 C8 C9 C10
H1 2.5309 3.1075 1.8225 2.4878 2.2142 4.4707 3.4128 1.0796 2.2221
H2 2.5309 1.8225 3.1075 2.4878 2.2142 4.4707 3.4128 2.2221 1.0796
H3 3.1075 1.8225 2.5031 3.0966 2.2213 3.4977 2.7152 2.2127 1.0794
H4 1.8225 3.1075 2.5031 3.0966 2.2213 3.4977 2.7152 1.0794 2.2127
H5 2.4878 2.4878 3.0966 3.0966 1.0802 3.1877 2.1210 2.2247 2.2247
C6 2.2142 2.2142 2.2213 2.2213 1.0802 2.5830 1.4348 1.5116 1.5116
N7 4.4707 4.4707 3.4977 3.4977 3.1877 2.5830 1.1483 3.5660 3.5660
C8 3.4128 3.4128 2.7152 2.7152 2.1210 1.4348 1.1483 2.5397 2.5397
C9 1.0796 2.2221 2.2127 1.0794 2.2247 1.5116 3.5660 2.5397 1.4904
C10 2.2221 1.0796 1.0794 2.2127 2.2247 1.5116 3.5660 2.5397 1.4904
Maximum atom distance is 4.4707Å between atoms H1 and N7.
picture of Cyclopropanecarbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C6 C8 N7 179.245 C6 C9 C10 60.461
C6 C10 C9 60.461 C8 C6 C9 119.055
C8 C6 C10 119.055 C9 C6 C10 59.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H4 115.159 H1 C9 C6 116.423
H1 C9 C10 118.807 H2 C10 H3 115.159
H2 C10 C6 116.423 H2 C10 C9 118.807
H3 C10 C6 117.054 H3 C10 C9 117.975
H4 C9 C6 117.054 H4 C9 C10 117.975
H5 C6 C8 114.257 H5 C6 C9 117.298
H5 C6 C10 117.298

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.