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Geometry for C5H7N (Cyclobutanecarbonitrile) 1A' CS

1910171554
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 INChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.6210 2.1271 0.0000   -0.8516 1.3793 2.1271
C2 0.7314 1.3717 0.0000   -0.3842 0.6223 1.3717
C3 -0.3480 0.4013 0.0000   0.1828 -0.2961 0.4013
C4 -0.8625 -1.7068 0.0000   0.4531 -0.7339 -1.7068
C5 -0.3480 -0.7249 1.0867   1.1075 0.2748 -0.7249
C6 -0.3480 -0.7249 -1.0867   -0.7419 -0.8670 -0.7249
H7 -1.3121 0.9349 0.0000   0.6893 -1.1164 0.9349
H8 -1.9611 -1.7716 0.0000   1.0302 -1.6687 -1.7716
H9 -0.4496 -2.7242 0.0000   0.2362 -0.3826 -2.7242
H10 0.6790 -0.9610 1.3998   0.8344 1.3132 -0.9610
H11 -0.9660 -0.5523 1.9780   2.1905 0.2172 -0.5523
H12 0.6790 -0.9610 -1.3998   -1.5478 -0.1576 -0.9610
H13 -0.9660 -0.5523 -1.9780   -1.1755 -1.8611 -0.5523
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13
N1 1.1671 2.6182 4.5680 3.6320 3.6320 3.1661 5.2944 5.2747 3.5190 4.2171 3.5190 4.2171
C2 1.1671 1.4514 3.4666 2.5965 2.5965 2.0896 4.1388 4.2628 2.7210 3.2396 2.7210 3.2396
C3 2.6182 1.4514 2.1700 1.5651 1.5651 1.1019 2.7063 3.1272 2.2069 2.2812 2.2069 2.2812
C4 4.5680 3.4666 2.1700 1.5523 1.5523 2.6797 1.1005 1.0980 2.2118 2.2926 2.2118 2.2926
C5 3.6320 2.5965 1.5651 1.5523 2.1735 2.2058 2.2088 2.2778 1.0993 1.0982 2.7006 3.1312
C6 3.6320 2.5965 1.5651 1.5523 2.1735 2.2058 2.2088 2.2778 2.7006 3.1312 1.0993 1.0982
H7 3.1661 2.0896 1.1019 2.6797 2.2058 2.2058 2.7833 3.7594 3.0852 2.4988 3.0852 2.4988
H8 5.2944 4.1388 2.7063 1.1005 2.2088 2.2088 2.7833 1.7866 3.0963 2.5277 3.0963 2.5277
H9 5.2747 4.2628 3.1272 1.0980 2.2778 2.2778 3.7594 1.7866 2.5184 2.9827 2.5184 2.9827
H10 3.5190 2.7210 2.2069 2.2118 1.0993 2.7006 3.0852 3.0963 2.5184 1.7909 2.7997 3.7792
H11 4.2171 3.2396 2.2812 2.2926 1.0982 3.1312 2.4988 2.5277 2.9827 1.7909 3.7792 3.9559
H12 3.5190 2.7210 2.2069 2.2118 2.7006 1.0993 3.0852 3.0963 2.5184 2.7997 3.7792 1.7909
H13 4.2171 3.2396 2.2812 2.2926 3.1312 1.0982 2.4988 2.5277 2.9827 3.7792 3.9559 1.7909
Maximum atom distance is 5.2944Å between atoms N1 and H8.
picture of Cyclobutanecarbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 178.377 C2 C3 C5 118.759
C2 C3 C6 118.759 C3 C5 C4 88.226
C3 C6 C4 88.226 C5 C3 C6 87.954
C5 C4 C6 88.865
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 109.079 C3 C5 H10 110.628
C3 C5 H11 116.767 C3 C6 H12 110.628
C3 C6 H13 116.767 C4 C5 H10 111.916
C4 C5 H11 118.750 C4 C6 H12 111.916
C4 C6 H13 118.750 C5 C3 H7 110.394
C5 C4 H8 111.603 C5 C4 H9 117.478
C6 C3 H7 110.394 C6 C4 H8 111.603
C6 C4 H9 117.478 H8 C4 H9 108.710
H10 C5 H11 109.171 H12 C6 H13 109.171

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