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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

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4141 0.0000   0.3106 0.2739 0.0000
C2 1.4386 0.9600 0.0000   -0.2315 1.7139 0.0000
C3 1.4882 2.4959 0.0000   0.8877 2.7669 0.0000
C4 -0.0318 -1.1352 0.0000   -0.8304 -0.7747 0.0000
N5 -2.4861 -2.0972 0.0000   0.0713 -3.2518 0.0000
C6 -1.3901 -1.6811 0.0000   -0.3415 -2.1545 0.0000
H7 2.5220 2.8586 0.0000   0.4761 3.7823 0.0000
H8 -0.5397 0.7856 0.8808   0.9462 0.1148 0.8808
H9 -0.5397 0.7856 -0.8808   0.9462 0.1148 -0.8808
H10 1.9737 0.5744 0.8803   -0.8746 1.8603 0.8803
H11 1.9737 0.5744 -0.8803   -0.8746 1.8603 -0.8803
H12 0.9886 2.9068 -0.8858   1.5264 2.6640 -0.8858
H13 0.9886 2.9068 0.8858   1.5264 2.6640 0.8858
H14 0.5031 -1.5165 -0.8804   -1.4702 -0.6257 -0.8804
H15 0.5031 -1.5165 0.8804   -1.4702 -0.6257 0.8804
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5387 2.5590 1.5496 3.5337 2.5144 3.5123 1.0978 1.0978 2.1671 2.1671 2.8241 2.8241 2.1807 2.1807
C2 1.5387 1.5367 2.5597 4.9749 3.8700 2.1860 2.1726 2.1726 1.1000 1.1000 2.1857 2.1857 2.7899 2.7899
C3 2.5590 1.5367 3.9364 6.0738 5.0727 1.0956 2.7952 2.7952 2.1685 2.1685 1.0969 1.0969 4.2243 4.2243
C4 1.5496 2.5597 3.9364 2.6361 1.4639 4.7405 2.1733 2.1733 2.7785 2.7785 4.2619 4.2619 1.0984 1.0984
N5 3.5337 4.9749 6.0738 2.6361 1.1723 7.0457 3.5881 3.5881 5.2728 5.2728 6.1561 6.1561 3.1698 3.1698
C6 2.5144 3.8700 5.0727 1.4639 1.1723 5.9928 2.7538 2.7538 4.1446 4.1446 5.2433 5.2433 2.0944 2.0944
H7 3.5123 2.1860 1.0956 4.7405 7.0457 5.9928 3.8010 3.8010 2.5086 2.5086 1.7715 1.7715 4.8983 4.8983
H8 1.0978 2.1726 2.7952 2.1733 3.5881 2.7538 3.8010 1.7616 2.5223 3.0763 3.1553 2.6144 3.0804 2.5273
H9 1.0978 2.1726 2.7952 2.1733 3.5881 2.7538 3.8010 1.7616 3.0763 2.5223 2.6144 3.1553 2.5273 3.0804
H10 2.1671 1.1000 2.1685 2.7785 5.2728 4.1446 2.5086 2.5223 3.0763 1.7606 3.0870 2.5319 3.1040 2.5563
H11 2.1671 1.1000 2.1685 2.7785 5.2728 4.1446 2.5086 3.0763 2.5223 1.7606 2.5319 3.0870 2.5563 3.1040
H12 2.8241 2.1857 1.0969 4.2619 6.1561 5.2433 1.7715 3.1553 2.6144 3.0870 2.5319 1.7716 4.4499 4.7876
H13 2.8241 2.1857 1.0969 4.2619 6.1561 5.2433 1.7715 2.6144 3.1553 2.5319 3.0870 1.7716 4.7876 4.4499
H14 2.1807 2.7899 4.2243 1.0984 3.1698 2.0944 4.8983 3.0804 2.5273 3.1040 2.5563 4.4499 4.7876 1.7607
H15 2.1807 2.7899 4.2243 1.0984 3.1698 2.0944 4.8983 2.5273 3.0804 2.5563 3.1040 4.7876 4.4499 1.7607
Maximum atom distance is 7.0457Å 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 112.630 C1 C4 C6 113.070
C2 C1 C4 111.956 C4 C6 N5 178.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.298 C1 C2 H11 109.298
C1 C4 H14 109.699 C1 C4 H15 109.699
C2 C1 H8 109.852 C2 C1 H9 109.852
C2 C3 H7 111.187 C2 C3 H12 111.085
C2 C3 H13 111.085 C3 C2 H10 109.551
C3 C2 H11 109.551 C4 C1 H8 109.164
C4 C1 H9 109.164 C6 C4 H14 108.808
C6 C4 H15 108.808 H7 C3 H12 107.803
H7 C3 H13 107.803 H8 C1 H9 106.707
H10 C2 H11 106.316 H12 C3 H13 107.716
H14 C4 H15 106.543

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