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Geometry for C5H9N (Butanenitrile, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 INChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5252 -0.2986 0.1180   1.5147 -0.3472 0.1200
N2 -2.6098 -0.7017 -0.0861   2.5859 -0.7858 -0.0819
C3 -0.0397 1.6574 -0.1488   0.0932 1.6547 -0.1548
H4 -0.1679 1.7036 -1.2490   0.2234 1.6927 -1.2551
H5 -0.8087 2.3048 0.3144   0.8824 2.2787 0.3065
H6 0.9554 2.0704 0.1051   -0.8882 2.1005 0.0970
C7 2.3226 -0.4281 0.0813   -2.3352 -0.3526 0.0814
H8 2.4755 -0.4129 1.1809   -2.4881 -0.3286 1.1808
H9 3.0123 -1.1859 -0.3401   -3.0488 -1.0893 -0.3377
H10 2.6370 0.5581 -0.3155   -2.6175 0.6417 -0.3193
C11 0.8730 -0.7638 -0.2760   -0.8970 -0.7363 -0.2738
H12 0.7347 -0.7592 -1.3788   -0.7581 -0.7402 -1.3765
H13 0.6340 -1.7937 0.0614   -0.6915 -1.7721 0.0676
C14 -0.1624 0.2047 0.3533   0.1687 0.2006 0.3526
H15 -0.0140 0.1972 1.4578   0.0196 0.2020 1.4570
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.1750 2.4706 2.7784 2.7074 3.4301 3.8501 4.1411 4.6460 4.2715 2.4744 2.7495 2.6269 1.4717 2.0795
N2 1.1750 3.4893 3.6195 3.5276 4.5202 4.9428 5.2487 5.6486 5.4009 3.4885 3.5861 3.4258 2.6466 3.1511
C3 2.4706 3.4893 1.1086 1.1068 1.1069 3.1595 3.5186 4.1756 2.8985 2.5907 2.8201 3.5226 1.5420 2.1712
H4 2.7784 3.6195 1.1086 1.7934 1.7973 3.5378 4.1679 4.3919 3.1703 2.8493 2.6262 3.8199 2.1941 3.1015
H5 2.7074 3.5276 1.1068 1.7934 1.7919 4.1627 4.3501 5.2166 3.9142 3.5487 3.8259 4.3524 2.1977 2.5261
H6 3.4301 4.5202 1.1069 1.7973 1.7919 2.8481 3.1040 3.8771 2.3004 2.8609 3.2027 3.8777 2.1891 2.5056
C7 3.8501 4.9428 3.1595 3.5378 4.1627 2.8481 1.1103 1.1079 1.1086 1.5303 2.1824 2.1718 2.5786 2.7830
H8 4.1411 5.2487 3.5186 4.1679 4.3501 3.1040 1.1103 1.7886 1.7912 2.1940 3.1148 2.5595 2.8328 2.5781
H9 4.6460 5.6486 4.1756 4.3919 5.2166 3.8771 1.1079 1.7886 1.7841 2.1815 2.5393 2.4874 3.5345 3.7820
H10 4.2715 5.4009 2.8985 3.1703 3.9142 2.3004 1.1086 1.7912 1.7841 2.2048 2.5465 3.1122 2.8998 3.2098
C11 2.4744 3.4885 2.5907 2.8493 3.5487 2.8609 1.5303 2.1940 2.1815 2.2048 1.1114 1.1098 1.5511 2.1717
H12 2.7495 3.5861 2.8201 2.6262 3.8259 3.2027 2.1824 3.1148 2.5393 2.5465 1.1114 1.7761 2.1758 3.0857
H13 2.6269 3.4258 3.5226 3.8199 4.3524 3.8777 2.1718 2.5595 2.4874 3.1122 1.1098 1.7761 2.1709 2.5166
C14 1.4717 2.6466 1.5420 2.1941 2.1977 2.1891 2.5786 2.8328 3.5345 2.8998 1.5511 2.1758 2.1709 1.1144
H15 2.0795 3.1511 2.1712 3.1015 2.5261 2.5056 2.7830 2.5781 3.7820 3.2098 2.1717 3.0857 2.5166 1.1144
Maximum atom distance is 5.6486Å between atoms N2 and H9.
picture of Butanenitrile, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 C3 110.110 C1 C14 C11 109.861
N2 C1 C14 179.191 C3 C14 C11 113.769
C7 C11 C14 113.616
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 106.227 C3 C14 H15 108.566
H4 C3 H5 108.095 H4 C3 H6 108.427
H4 C3 C14 110.679 H5 C3 H6 108.084
H5 C3 C14 111.072 H6 C3 C14 110.386
C7 C11 H12 110.402 C7 C11 H13 109.672
H8 C7 H9 107.471 H8 C7 H10 107.658
H8 C7 C11 111.388 H9 C7 H10 107.203
H9 C7 C11 110.538 H10 C7 C11 112.354
C11 C14 H15 108.000 H12 C11 H13 106.184
H12 C11 C14 108.476 H13 C11 C14 108.199

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