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Geometry for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile) 1A' CS

1910171554
InChI=1S/C5H5N/c6-3-5-1-4(5)2-5/h4H,1-2H2 INChIKey=BPPMXXJOMACYJD-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.1281 0.6758 2.0629   2.0598 0.1707 0.6758
H2 1.1328 1.6732 1.2275   1.2507 -1.1072 1.6732
C3 0.2870 1.0124 1.1309   1.1366 -0.2636 1.0124
H4 -0.1281 0.6758 -2.0629   -2.0651 0.0854 0.6758
H5 1.1328 1.6732 -1.2275   -1.2038 -1.1579 1.6732
C6 0.2870 1.0124 -1.1309   -1.1247 -0.3104 1.0124
C7 0.2870 0.0349 0.0000   0.0059 -0.2870 0.0349
H8 -1.7193 1.1418 0.0000   -0.0355 1.7189 1.1418
C9 -0.6543 1.1883 0.0000   -0.0135 0.6541 1.1883
N10 -0.2177 -2.4571 0.0000   -0.0045 0.2176 -2.4571
C11 -0.0012 -1.3546 0.0000   -0.0000 0.0012 -1.3546
Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 C7 H8 C9 N10 C11
H1 1.8117 1.0743 4.1257 3.6621 3.2382 2.1997 2.6465 2.1897 3.7522 2.8972
H2 1.8117 1.0777 3.6621 2.4551 2.5912 2.2150 3.1501 2.2216 4.5156 3.4584
C3 1.0743 1.0777 3.2382 2.5912 2.2618 1.4948 2.3067 1.4819 3.6839 2.6390
H4 4.1257 3.6621 3.2382 1.8117 1.0743 2.1997 2.6465 2.1897 3.7522 2.8972
H5 3.6621 2.4551 2.5912 1.8117 1.0777 2.2150 3.1501 2.2216 4.5156 3.4584
C6 3.2382 2.5912 2.2618 1.0743 1.0777 1.4948 2.3067 1.4819 3.6839 2.6390
C7 2.1997 2.2150 1.4948 2.1997 2.2150 1.4948 2.2914 1.4887 2.5427 1.4191
H8 2.6465 3.1501 2.3067 2.6465 3.1501 2.3067 2.2914 1.0660 3.8996 3.0304
C9 2.1897 2.2216 1.4819 2.1897 2.2216 1.4819 1.4887 1.0660 3.6715 2.6254
N10 3.7522 4.5156 3.6839 3.7522 4.5156 3.6839 2.5427 3.8996 3.6715 1.1236
C11 2.8972 3.4584 2.6390 2.8972 3.4584 2.6390 1.4191 3.0304 2.6254 1.1236
Maximum atom distance is 4.5156Å between atoms H2 and N10.
picture of Bicyclo[1.1.0]butane-1-carbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 C6 98.327 C3 C7 C9 59.562
C3 C7 C11 129.812 C3 C9 C6 99.488
C3 C9 C7 60.422 C6 C7 C9 59.562
C6 C7 C11 129.812 C6 C9 C7 60.422
C7 C3 C9 60.016 C7 C6 C9 60.016
C7 C11 N10 179.386 C9 C7 C11 129.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 114.683 H1 C3 C7 116.839
H1 C3 C9 116.985 H2 C3 C7 117.958
H2 C3 C9 119.612 C3 C9 H8 129.007
H4 C6 H5 114.683 H4 C6 C7 116.839
H4 C6 C9 116.985 H5 C6 C7 117.958
H5 C6 C9 119.612 C6 C9 H8 129.007
C7 C9 H8 126.718

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