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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

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.3539 0.0000   0.2301 0.2688 0.0000
C2 1.5106 0.6790 0.0000   1.5891 -0.4665 0.0000
C3 1.7773 2.2011 0.0000   2.7815 0.5164 0.0000
C4 -0.2555 -1.1765 0.0000   -0.9591 -0.7276 0.0000
N5 -2.8450 -1.7500 0.0000   -3.2993 0.5206 0.0000
C6 -1.7091 -1.5043 0.0000   -2.2766 -0.0314 0.0000
H7 2.8468 2.4112 0.0000   3.7307 -0.0194 0.0000
H8 -0.4734 0.7973 0.8757   0.1588 0.9136 0.8757
H9 -0.4734 0.7973 -0.8757   0.1588 0.9136 -0.8757
H10 1.9801 0.2272 0.8765   1.6521 -1.1150 0.8765
H11 1.9801 0.2272 -0.8765   1.6521 -1.1150 -0.8765
H12 1.3425 2.6741 -0.8819   2.7588 1.1585 -0.8819
H13 1.3425 2.6741 0.8819   2.7588 1.1585 0.8819
H14 0.1933 -1.6356 -0.8779   -0.9167 -1.3683 -0.8779
H15 0.1933 -1.6356 0.8779   -0.9167 -1.3683 0.8779
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5452 2.5634 1.5515 3.5384 2.5246 3.5124 1.0898 1.0898 2.1691 2.1691 2.8220 2.8220 2.1831 2.1831
C2 1.5452 1.5453 2.5616 4.9871 3.8901 2.1877 2.1719 2.1719 1.0921 1.0921 2.1878 2.1878 2.8041 2.8041
C3 2.5634 1.5453 3.9421 6.0809 5.0877 1.0899 2.7935 2.7935 2.1692 2.1692 1.0911 1.0911 4.2426 4.2426
C4 1.5515 2.5616 3.9421 2.6523 1.4901 4.7430 2.1703 2.1703 2.7815 2.7815 4.2613 4.2613 1.0877 1.0877
N5 3.5384 4.9871 6.0809 2.6523 1.1622 7.0508 3.5889 3.5889 5.2877 5.2877 6.1552 6.1552 3.1647 3.1647
C6 2.5246 3.8901 5.0877 1.4901 1.1622 6.0073 2.7552 2.7552 4.1686 4.1686 5.2487 5.2487 2.0994 2.0994
H7 3.5124 2.1877 1.0899 4.7430 7.0508 6.0073 3.7942 3.7942 2.5078 2.5078 1.7635 1.7635 4.9182 4.9182
H8 1.0898 2.1719 2.7935 2.1703 3.5889 2.7552 3.7942 1.7515 2.5189 3.0684 3.1479 2.6115 3.0723 2.5226
H9 1.0898 2.1719 2.7935 2.1703 3.5889 2.7552 3.7942 1.7515 3.0684 2.5189 2.6115 3.1479 2.5226 3.0723
H10 2.1691 1.0921 2.1692 2.7815 5.2877 4.1686 2.5078 2.5189 3.0684 1.7530 3.0799 2.5286 3.1210 2.5812
H11 2.1691 1.0921 2.1692 2.7815 5.2877 4.1686 2.5078 3.0684 2.5189 1.7530 2.5286 3.0799 2.5812 3.1210
H12 2.8220 2.1878 1.0911 4.2613 6.1552 5.2487 1.7635 3.1479 2.6115 3.0799 2.5286 1.7638 4.4602 4.7949
H13 2.8220 2.1878 1.0911 4.2613 6.1552 5.2487 1.7635 2.6115 3.1479 2.5286 3.0799 1.7638 4.7949 4.4602
H14 2.1831 2.8041 4.2426 1.0877 3.1647 2.0994 4.9182 3.0723 2.5226 3.1210 2.5812 4.4602 4.7949 1.7559
H15 2.1831 2.8041 4.2426 1.0877 3.1647 2.0994 4.9182 2.5226 3.0723 2.5812 3.1210 4.7949 4.4602 1.7559
Maximum atom distance is 7.0508Å 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 112.087 C1 C4 C6 112.185
C2 C1 C4 111.625 C4 C6 N5 179.503
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.467 C1 C2 H11 109.467
C1 C4 H14 110.387 C1 C4 H15 110.387
C2 C1 H8 109.821 C2 C1 H9 109.821
C2 C3 H7 111.058 C2 C3 H12 110.991
C2 C3 H13 110.991 C3 C2 H10 109.464
C3 C2 H11 109.464 C4 C1 H8 109.257
C4 C1 H9 109.257 C6 C4 H14 108.042
C6 C4 H15 108.042 H7 C3 H12 107.905
H7 C3 H13 107.905 H8 C1 H9 106.943
H10 C2 H11 106.745 H12 C3 H13 107.849
H14 C4 H15 107.644

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