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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

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.6404 2.1081 0.0000   -0.8702 1.3905 2.1081
C2 0.7494 1.3651 0.0000   -0.3975 0.6352 1.3651
C3 -0.3484 0.3958 0.0000   0.1848 -0.2954 0.3958
C4 -0.8927 -1.6872 0.0000   0.4735 -0.7567 -1.6872
C5 -0.3484 -0.7215 1.0801   1.1005 0.2776 -0.7215
C6 -0.3484 -0.7215 -1.0801   -0.7308 -0.8683 -0.7215
H7 -1.3025 0.9317 0.0000   0.6909 -1.1041 0.9317
H8 -1.9864 -1.7155 0.0000   1.0537 -1.6839 -1.7155
H9 -0.5140 -2.7118 0.0000   0.2727 -0.4358 -2.7118
H10 0.6730 -0.9775 1.3747   0.8084 1.2997 -0.9775
H11 -0.9470 -0.5447 1.9767   2.1780 0.2458 -0.5447
H12 0.6730 -0.9775 -1.3747   -1.5223 -0.1588 -0.9775
H13 -0.9470 -0.5447 -1.9767   -1.1733 -1.8513 -0.5447
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13
N1 1.1601 2.6243 4.5629 3.6233 3.6233 3.1692 5.2700 5.2794 3.5137 4.1999 3.5137 4.1999
C2 1.1601 1.4645 3.4659 2.5934 2.5934 2.0971 4.1200 4.2682 2.7172 3.2299 2.7172 3.2299
C3 2.6243 1.4645 2.1529 1.5541 1.5541 1.0943 2.6722 3.1120 2.1952 2.2694 2.1952 2.2694
C4 4.5629 3.4659 2.1529 1.5477 1.5477 2.6508 1.0941 1.0923 2.2011 2.2838 2.2011 2.2838
C5 3.6233 2.5934 1.5541 1.5477 2.1603 2.1932 2.1994 2.2705 1.0934 1.0924 2.6712 3.1199
C6 3.6233 2.5934 1.5541 1.5477 2.1603 2.1932 2.1994 2.2705 2.6712 3.1199 1.0934 1.0924
H7 3.1692 2.0971 1.0943 2.6508 2.1932 2.1932 2.7341 3.7278 3.0720 2.4927 3.0720 2.4927
H8 5.2700 4.1200 2.6722 1.0941 2.1994 2.1994 2.7341 1.7778 3.0833 2.5216 3.0833 2.5216
H9 5.2794 4.2682 3.1120 1.0923 2.2705 2.2705 3.7278 1.7778 2.5113 2.9650 2.5113 2.9650
H10 3.5137 2.7172 2.1952 2.2011 1.0934 2.6712 3.0720 3.0833 2.5113 1.7815 2.7494 3.7475
H11 4.1999 3.2299 2.2694 2.2838 1.0924 3.1199 2.4927 2.5216 2.9650 1.7815 3.7475 3.9534
H12 3.5137 2.7172 2.1952 2.2011 2.6712 1.0934 3.0720 3.0833 2.5113 2.7494 3.7475 1.7815
H13 4.1999 3.2299 2.2694 2.2838 3.1199 1.0924 2.4927 2.5216 2.9650 3.7475 3.9534 1.7815
Maximum atom distance is 5.2794Å between atoms N1 and H9.
picture of Cyclobutanecarbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 178.383 C2 C3 C5 118.415
C2 C3 C6 118.415 C3 C5 C4 87.909
C3 C6 C4 87.909 C5 C3 C6 88.060
C5 C4 C6 88.519
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 109.236 C3 C5 H10 110.827
C3 C5 H11 117.004 C3 C6 H12 110.827
C3 C6 H13 117.004 C4 C5 H10 111.744
C4 C5 H11 118.759 C4 C6 H12 111.744
C4 C6 H13 118.759 C5 C3 H7 110.616
C5 C4 H8 111.572 C5 C4 H9 117.604
C6 C3 H7 110.616 C6 C4 H8 111.572
C6 C4 H9 117.604 H8 C4 H9 108.797
H10 C5 H11 109.184 H12 C6 H13 109.184

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