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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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.7777 1.0224 1.2694   1.2666 -1.7797 1.0224
H2 -1.7777 1.0224 -1.2694   -1.2722 -1.7757 1.0224
H3 -1.2550 -0.7290 -1.2581   -1.2601 -1.2530 -0.7290
H4 -1.2550 -0.7290 1.2581   1.2561 -1.2570 -0.7290
H5 0.2702 1.6664 0.0000   0.0004 0.2702 1.6664
C6 0.0000 0.6157 0.0000   0.0000 0.0000 0.6157
N7 2.0266 -0.9998 0.0000   0.0032 2.0266 -0.9998
C8 1.1223 -0.2771 0.0000   0.0018 1.1223 -0.2771
C9 -1.2604 0.2261 0.7466   0.7446 -1.2616 0.2261
C10 -1.2604 0.2261 -0.7466   -0.7485 -1.2592 0.2261
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 C6 N7 C8 C9 C10
H1 2.5388 3.1191 1.8277 2.4941 2.2220 4.4915 3.4220 1.0840 2.2284
H2 2.5388 1.8277 3.1191 2.4941 2.2220 4.4915 3.4220 2.2284 1.0840
H3 3.1191 1.8277 2.5162 3.1060 2.2285 3.5249 2.7274 2.2206 1.0835
H4 1.8277 3.1191 2.5162 3.1060 2.2285 3.5249 2.7274 1.0835 2.2206
H5 2.4941 2.4941 3.1060 3.1060 1.0849 3.1927 2.1221 2.2303 2.2303
C6 2.2220 2.2220 2.2285 2.2285 1.0849 2.5917 1.4341 1.5158 1.5158
N7 4.4915 4.4915 3.5249 3.5249 3.1927 2.5917 1.1576 3.5867 3.5867
C8 3.4220 3.4220 2.7274 2.7274 2.1221 1.4341 1.1576 2.5471 2.5471
C9 1.0840 2.2284 2.2206 1.0835 2.2303 1.5158 3.5867 2.5471 1.4931
C10 2.2284 1.0840 1.0835 2.2206 2.2303 1.5158 3.5867 2.5471 1.4931
Maximum atom distance is 4.4915Å 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 179.874 C6 C9 C10 60.494
C6 C10 C9 60.494 C8 C6 C9 119.387
C8 C6 C10 119.387 C9 C6 C10 59.011
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H4 114.970 H1 C9 C6 116.464
H1 C9 C10 118.840 H2 C10 H3 114.970
H2 C10 C6 116.464 H2 C10 C9 118.840
H3 C10 C6 117.062 H3 C10 C9 118.172
H4 C9 C6 117.062 H4 C9 C10 118.172
H5 C6 C8 114.081 H5 C6 C9 117.129
H5 C6 C10 117.129

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