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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4017 0.0000   0.3070 0.2591 0.0000
C2 1.4152 0.9705 0.0000   -0.1711 1.7075 0.0000
C3 1.4166 2.4964 0.0000   0.9941 2.6927 0.0000
C4 0.0071 -1.1321 0.0000   -0.8698 -0.7247 0.0000
N5 -2.4423 -2.0982 0.0000   -0.0282 -3.2197 0.0000
C6 -1.3449 -1.6823 0.0000   -0.4182 -2.1128 0.0000
H7 2.4327 2.8927 0.0000   0.6416 3.7248 0.0000
H8 -0.5466 0.7577 0.8776   0.9316 0.0710 0.8776
H9 -0.5466 0.7577 -0.8776   0.9316 0.0710 -0.8776
H10 1.9546 0.5993 0.8769   -0.8027 1.8803 0.8769
H11 1.9546 0.5993 -0.8769   -0.8027 1.8803 -0.8769
H12 0.9046 2.8862 -0.8818   1.6222 2.5529 -0.8818
H13 0.9046 2.8862 0.8818   1.6222 2.5529 0.8818
H14 0.5370 -1.5084 -0.8790   -1.4991 -0.5625 -0.8790
H15 0.5370 -1.5084 0.8790   -1.4991 -0.5625 0.8790
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5252 2.5287 1.5339 3.4949 2.4803 3.4818 1.0935 1.0935 2.1514 2.1514 2.7873 2.7873 2.1702 2.1702
C2 1.5252 1.5259 2.5306 4.9292 3.8283 2.1749 2.1597 2.1597 1.0944 1.0944 2.1698 2.1698 2.7729 2.7729
C3 2.5287 1.5259 3.8926 6.0001 5.0087 1.0907 2.7654 2.7654 2.1581 2.1581 1.0916 1.0916 4.1934 4.1934
C4 1.5339 2.5306 3.8926 2.6331 1.4597 4.6992 2.1560 2.1560 2.7495 2.7495 4.2107 4.2107 1.0932 1.0932
N5 3.4949 4.9292 6.0001 2.6331 1.1736 6.9767 3.5383 3.5383 5.2325 5.2325 6.0683 6.0683 3.1618 3.1618
C6 2.4803 3.8283 5.0087 1.4597 1.1736 5.9330 2.7131 2.7131 4.1063 4.1063 5.1681 5.1681 2.0844 2.0844
H7 3.4818 2.1749 1.0907 4.6992 6.9767 5.9330 3.7689 3.7689 2.5014 2.5014 1.7643 1.7643 4.8720 4.8720
H8 1.0935 2.1597 2.7654 2.1560 3.5383 2.7131 3.7689 1.7551 2.5063 3.0594 3.1196 2.5762 3.0652 2.5119
H9 1.0935 2.1597 2.7654 2.1560 3.5383 2.7131 3.7689 1.7551 3.0594 2.5063 2.5762 3.1196 2.5119 3.0652
H10 2.1514 1.0944 2.1581 2.7495 5.2325 4.1063 2.5014 2.5063 3.0594 1.7539 3.0701 2.5164 3.0880 2.5401
H11 2.1514 1.0944 2.1581 2.7495 5.2325 4.1063 2.5014 3.0594 2.5063 1.7539 2.5164 3.0701 2.5401 3.0880
H12 2.7873 2.1698 1.0916 4.2107 6.0683 5.1681 1.7643 3.1196 2.5762 3.0701 2.5164 1.7636 4.4100 4.7486
H13 2.7873 2.1698 1.0916 4.2107 6.0683 5.1681 1.7643 2.5762 3.1196 2.5164 3.0701 1.7636 4.7486 4.4100
H14 2.1702 2.7729 4.1934 1.0932 3.1618 2.0844 4.8720 3.0652 2.5119 3.0880 2.5401 4.4100 4.7486 1.7581
H15 2.1702 2.7729 4.1934 1.0932 3.1618 2.0844 4.8720 2.5119 3.0652 2.5401 3.0880 4.7486 4.4100 1.7581
Maximum atom distance is 6.9767Å 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 111.951 C1 C4 C6 111.877
C2 C1 C4 111.631 C4 C6 N5 178.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.321 C1 C2 H11 109.321
C1 C4 H14 110.272 C1 C4 H15 110.272
C2 C1 H8 110.025 C2 C1 H9 110.025
C2 C3 H7 111.358 C2 C3 H12 110.898
C2 C3 H13 110.898 C3 C2 H10 109.798
C3 C2 H11 109.798 C4 C1 H8 109.140
C4 C1 H9 109.140 C6 C4 H14 108.616
C6 C4 H15 108.616 H7 C3 H12 107.889
H7 C3 H13 107.889 H8 C1 H9 106.750
H10 C2 H11 106.499 H12 C3 H13 107.760
H14 C4 H15 107.043

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