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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3438 2.0377 1.2814   1.2821 0.3410 2.0377
H2 0.3438 2.0377 -1.2814   -1.2806 0.3466 2.0377
H3 -1.1300 0.9400 -1.2693   -1.2718 -1.1272 0.9400
H4 -1.1300 0.9400 1.2693   1.2669 -1.1328 0.9400
H5 1.6648 0.3274 0.0000   0.0036 1.6648 0.3274
C6 0.5797 0.2103 0.0000   0.0013 0.5797 0.2103
N7 -0.2302 -2.2708 0.0000   -0.0005 -0.2302 -2.2708
C8 0.1339 -1.1588 0.0000   0.0003 0.1339 -1.1588
C9 -0.2302 1.2753 0.7543   0.7538 -0.2318 1.2753
C10 -0.2302 1.2753 -0.7543   -0.7548 -0.2285 1.2753
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 C6 N7 C8 C9 C10
H1 2.5628 3.1438 1.8377 2.5124 2.2443 4.5316 3.4502 1.0902 2.2483
H2 2.5628 1.8377 3.1438 2.5124 2.2443 4.5316 3.4502 2.2483 1.0902
H3 3.1438 1.8377 2.5387 3.1301 2.2509 3.5680 2.7593 2.2399 1.0896
H4 1.8377 3.1438 2.5387 3.1301 2.2509 3.5680 2.7593 1.0896 2.2399
H5 2.5124 2.5124 3.1301 3.1301 1.0914 3.2158 2.1336 2.2491 2.2491
C6 2.2443 2.2443 2.2509 2.2509 1.0914 2.6100 1.4398 1.5359 1.5359
N7 4.5316 4.5316 3.5680 3.5680 3.2158 2.6100 1.1701 3.6255 3.6255
C8 3.4502 3.4502 2.7593 2.7593 2.1336 1.4398 1.1701 2.5741 2.5741
C9 1.0902 2.2483 2.2399 1.0896 2.2491 1.5359 3.6255 2.5741 1.5085
C10 2.2483 1.0902 1.0896 2.2399 2.2491 1.5359 3.6255 2.5741 1.5085
Maximum atom distance is 4.5316Å 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 179.906 C6 C9 C10 60.588
C6 C10 C9 60.588 C8 C6 C9 119.742
C8 C6 C10 119.742 C9 C6 C10 58.824
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H4 114.920 H1 C9 C6 116.407
H1 C9 C10 118.914 H2 C10 H3 114.920
H2 C10 C6 116.407 H2 C10 C9 118.914
H3 C10 C6 117.014 H3 C10 C9 118.210
H4 C9 C6 117.014 H4 C9 C10 118.210
H5 C6 C8 114.192 H5 C6 C9 116.735
H5 C6 C10 116.735

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