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Geometry for C5H9N (Pentanenitrile) 1A' CS

1910171554
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 INChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4077 0.0000   0.3125 0.2618 0.0000
C2 1.4281 0.9627 0.0000   -0.1793 1.7129 0.0000
C3 1.4662 2.4931 0.0000   0.9692 2.7251 0.0000
C4 -0.0237 -1.1334 0.0000   -0.8535 -0.7461 0.0000
N5 -2.4593 -2.0924 0.0000   -0.0242 -3.2289 0.0000
C6 -1.3807 -1.6775 0.0000   -0.3990 -2.1357 0.0000
H7 2.4958 2.8631 0.0000   0.5915 3.7519 0.0000
H8 -0.5445 0.7737 0.8780   0.9428 0.0796 0.8780
H9 -0.5445 0.7737 -0.8780   0.9428 0.0796 -0.8780
H10 1.9658 0.5805 0.8778   -0.8176 1.8796 0.8778
H11 1.9658 0.5805 -0.8778   -0.8176 1.8796 -0.8778
H12 0.9642 2.9010 -0.8840   1.6043 2.6023 -0.8840
H13 0.9642 2.9010 0.8840   1.6043 2.6023 0.8840
H14 0.5044 -1.5212 -0.8792   -1.4899 -0.5904 -0.8792
H15 0.5044 -1.5212 0.8792   -1.4899 -0.5904 0.8792
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5321 2.5493 1.5413 3.5069 2.5009 3.5012 1.0961 1.0961 2.1598 2.1598 2.8157 2.8157 2.1789 2.1789
C2 1.5321 1.5309 2.5497 4.9442 3.8548 2.1798 2.1674 2.1674 1.0980 1.0980 2.1804 2.1804 2.7921 2.7921
C3 2.5493 1.5309 3.9207 6.0363 5.0497 1.0941 2.7875 2.7875 2.1629 2.1629 1.0954 1.0954 4.2205 4.2205
C4 1.5413 2.5497 3.9207 2.6176 1.4620 4.7244 2.1632 2.1632 2.7688 2.7688 4.2466 4.2466 1.0964 1.0964
N5 3.5069 4.9442 6.0363 2.6176 1.1557 7.0078 3.5569 3.5569 5.2438 5.2438 6.1185 6.1185 3.1437 3.1437
C6 2.5009 3.8548 5.0497 1.4620 1.1557 5.9703 2.7347 2.7347 4.1314 4.1314 5.2195 5.2195 2.0858 2.0858
H7 3.5012 2.1798 1.0941 4.7244 7.0078 5.9703 3.7921 3.7921 2.5022 2.5022 1.7689 1.7689 4.8949 4.8949
H8 1.0961 2.1674 2.7875 2.1632 3.5569 2.7347 3.7921 1.7559 2.5178 3.0695 3.1474 2.6080 3.0748 2.5233
H9 1.0961 2.1674 2.7875 2.1632 3.5569 2.7347 3.7921 1.7559 3.0695 2.5178 2.6080 3.1474 2.5233 3.0748
H10 2.1598 1.0980 2.1629 2.7688 5.2438 4.1314 2.5022 2.5178 3.0695 1.7555 3.0809 2.5275 3.1048 2.5599
H11 2.1598 1.0980 2.1629 2.7688 5.2438 4.1314 2.5022 3.0695 2.5178 1.7555 2.5275 3.0809 2.5599 3.1048
H12 2.8157 2.1804 1.0954 4.2466 6.1185 5.2195 1.7689 3.1474 2.6080 3.0809 2.5275 1.7680 4.4460 4.7829
H13 2.8157 2.1804 1.0954 4.2466 6.1185 5.2195 1.7689 2.6080 3.1474 2.5275 3.0809 1.7680 4.7829 4.4460
H14 2.1789 2.7921 4.2205 1.0964 3.1437 2.0858 4.8949 3.0748 2.5233 3.1048 2.5599 4.4460 4.7829 1.7584
H15 2.1789 2.7921 4.2205 1.0964 3.1437 2.0858 4.8949 2.5233 3.0748 2.5599 3.1048 4.7829 4.4460 1.7584
Maximum atom distance is 7.0078Å between atoms N5 and H7.
picture of Pentanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.690 C1 C4 C6 112.603
C2 C1 C4 112.112 C4 C6 N5 178.853
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.294 C1 C2 H11 109.294
C1 C4 H14 110.390 C1 C4 H15 110.390
C2 C1 H8 109.941 C2 C1 H9 109.941
C2 C3 H7 111.172 C2 C3 H12 111.152
C2 C3 H13 111.152 C3 C2 H10 109.567
C3 C2 H11 109.567 C4 C1 H8 109.069
C4 C1 H9 109.069 C6 C4 H14 108.191
C6 C4 H15 108.191 H7 C3 H12 107.774
H7 C3 H13 107.774 H8 C1 H9 106.547
H10 C2 H11 106.222 H12 C3 H13 107.650
H14 C4 H15 106.871

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