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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

M06-2X/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6089 0.3562 0.0000   2.6192 0.2708 0.0000
C2 -1.4602 0.4862 0.0000   1.5337 -0.1272 0.0000
C3 0.0000 0.6316 0.0000   0.1493 -0.6137 0.0000
C4 0.7224 -0.7234 0.0000   -0.8730 0.5321 0.0000
C5 2.2373 -0.5383 0.0000   -2.3011 -0.0060 0.0000
H6 0.2833 1.2162 0.8817   0.0123 -1.2487 0.8817
H7 0.2833 1.2162 -0.8817   0.0123 -1.2487 -0.8817
H8 0.4090 -1.2950 0.8792   -0.7036 1.1615 0.8792
H9 0.4090 -1.2950 -0.8792   -0.7036 1.1615 -0.8792
H10 2.7487 -1.5039 0.0000   -3.0264 0.8113 0.0000
H11 2.5659 0.0157 0.8852   -2.4895 -0.6220 0.8852
H12 2.5659 0.0157 -0.8852   -2.4895 -0.6220 -0.8852
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1561 2.6234 3.5019 4.9281 3.1436 3.1436 3.5506 3.5506 5.6714 5.2610 5.2610
C2 1.1561 1.4674 2.4954 3.8368 2.0857 2.0857 2.7275 2.7275 4.6557 4.1491 4.1491
C3 2.6234 1.4674 1.5356 2.5247 1.0952 1.0952 2.1568 2.1568 3.4808 2.7833 2.7833
C4 3.5019 2.4954 1.5356 1.5262 2.1754 2.1754 1.0945 1.0945 2.1714 2.1745 2.1745
C5 4.9281 3.8368 2.5247 1.5262 2.7701 2.7701 2.1653 2.1653 1.0927 1.0947 1.0947
H6 3.1436 2.0857 1.0952 2.1754 2.7701 1.7634 2.5143 3.0696 3.7755 2.5790 3.1262
H7 3.1436 2.0857 1.0952 2.1754 2.7701 1.7634 3.0696 2.5143 3.7755 3.1262 2.5790
H8 3.5506 2.7275 2.1568 1.0945 2.1653 2.5143 3.0696 1.7584 2.5082 2.5240 3.0795
H9 3.5506 2.7275 2.1568 1.0945 2.1653 3.0696 2.5143 1.7584 2.5082 3.0795 2.5240
H10 5.6714 4.6557 3.4808 2.1714 1.0927 3.7755 3.7755 2.5082 2.5082 1.7681 1.7681
H11 5.2610 4.1491 2.7833 2.1745 1.0947 2.5790 3.1262 2.5240 3.0795 1.7681 1.7704
H12 5.2610 4.1491 2.7833 2.1745 1.0947 3.1262 2.5790 3.0795 2.5240 1.7681 1.7704
Maximum atom distance is 5.6714Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 179.229 C2 C3 C4 112.378
C3 C4 C5 111.094
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.078 C2 C3 H7 108.078
C3 C4 H8 109.031 C3 C4 H9 109.031
C4 C3 H6 110.446 C4 C3 H7 110.446
C4 C5 H10 110.937 C4 C5 H11 111.062
C4 C5 H12 111.062 C5 C4 H8 110.342
C5 C4 H9 110.342 H6 C3 H7 107.234
H8 C4 H9 106.894 H10 C5 H11 107.859
H10 C5 H12 107.859 H11 C5 H12 107.918

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