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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

CISD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.6334 2.1302 0.0000   -0.8830 1.3741 2.1302
C2 0.7380 1.3805 0.0000   -0.3990 0.6208 1.3805
C3 -0.3524 0.4034 0.0000   0.1905 -0.2965 0.4034
C4 -0.8652 -1.7161 0.0000   0.4677 -0.7279 -1.7161
C5 -0.3524 -0.7246 1.0924   1.1095 0.2941 -0.7246
C6 -0.3524 -0.7246 -1.0924   -0.7285 -0.8870 -0.7246
H7 -1.3109 0.9286 0.0000   0.7087 -1.1028 0.9286
H8 -1.9552 -1.7925 0.0000   1.0570 -1.6448 -1.7925
H9 -0.4435 -2.7213 0.0000   0.2398 -0.3731 -2.7213
H10 0.6645 -0.9628 1.4115   0.8282 1.3221 -0.9628
H11 -0.9733 -0.5563 1.9723   2.1854 0.2474 -0.5563
H12 0.6645 -0.9628 -1.4115   -1.5467 -0.2041 -0.9628
H13 -0.9733 -0.5563 -1.9723   -1.1330 -1.8851 -0.5563
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13
N1 1.1678 2.6316 4.5866 3.6450 3.6450 3.1800 5.3165 5.2773 3.5352 4.2311 3.5352 4.2311
C2 1.1678 1.4642 3.4870 2.6103 2.6103 2.0981 4.1619 4.2686 2.7366 3.2511 2.7366 3.2511
C3 2.6316 1.4642 2.1806 1.5702 1.5702 1.0930 2.7186 3.1259 2.2119 2.2796 2.2119 2.2796
C4 4.5866 3.4870 2.1806 1.5618 1.5618 2.6820 1.0927 1.0901 2.2135 2.2905 2.2135 2.2905
C5 3.6450 2.6103 1.5702 1.5618 2.1847 2.2012 2.2142 2.2778 1.0921 1.0900 2.7129 3.1314
C6 3.6450 2.6103 1.5702 1.5618 2.1847 2.2012 2.2142 2.2778 2.7129 3.1314 1.0921 1.0900
H7 3.1800 2.0981 1.0930 2.6820 2.2012 2.2012 2.7964 3.7516 3.0776 2.4918 3.0776 2.4918
H8 5.3165 4.1619 2.7186 1.0927 2.2142 2.2142 2.7964 1.7742 3.0892 2.5262 3.0892 2.5262
H9 5.2773 4.2686 3.1259 1.0901 2.2778 2.2778 3.7516 1.7742 2.5124 2.9761 2.5124 2.9761
H10 3.5352 2.7366 2.2119 2.2135 1.0921 2.7129 3.0776 3.0892 2.5124 1.7783 2.8230 3.7812
H11 4.2311 3.2511 2.2796 2.2905 1.0900 3.1314 2.4918 2.5262 2.9761 1.7783 3.7812 3.9445
H12 3.5352 2.7366 2.2119 2.2135 2.7129 1.0921 3.0776 3.0892 2.5124 2.8230 3.7812 1.7783
H13 4.2311 3.2511 2.2796 2.2905 3.1314 1.0900 2.4918 2.5262 2.9761 3.7812 3.9445 1.7783
Maximum atom distance is 5.3165Å 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 178.072 C2 C3 C5 118.648
C2 C3 C6 118.648 C3 C5 C4 88.249
C3 C6 C4 88.249 C5 C3 C6 88.163
C5 C4 C6 88.761
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 109.409 C3 C5 H10 111.098
C3 C5 H11 116.788 C3 C6 H12 111.098
C3 C6 H13 116.788 C4 C5 H10 111.818
C4 C5 H11 118.395 C4 C6 H12 111.818
C4 C6 H13 118.395 C5 C3 H7 110.196
C5 C4 H8 111.835 C5 C4 H9 117.283
C6 C3 H7 110.196 C6 C4 H8 111.835
C6 C4 H9 117.283 H8 C4 H9 108.747
H10 C5 H11 109.162 H12 C6 H13 109.162

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