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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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6077 0.3887 0.0000   2.6228 0.2680 0.0000
C2 -1.4540 0.5012 0.0000   1.5328 -0.1262 0.0000
C3 0.0000 0.6270 0.0000   0.1550 -0.6075 0.0000
C4 0.7192 -0.7292 0.0000   -0.8771 0.5287 0.0000
C5 2.2331 -0.5623 0.0000   -2.3028 -0.0072 0.0000
H6 0.2904 1.2126 0.8791   0.0184 -1.2468 0.8791
H7 0.2904 1.2126 -0.8791   0.0184 -1.2468 -0.8791
H8 0.4015 -1.3007 0.8772   -0.7106 1.1611 0.8772
H9 0.4015 -1.3007 -0.8772   -0.7106 1.1611 -0.8772
H10 2.7311 -1.5347 0.0000   -3.0258 0.8119 0.0000
H11 2.5745 -0.0152 0.8841   -2.4984 -0.6218 0.8841
H12 2.5745 -0.0152 -0.8841   -2.4984 -0.6218 -0.8841
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1591 2.6185 3.5097 4.9333 3.1386 3.1386 3.5608 3.5608 5.6747 5.2726 5.2726
C2 1.1591 1.4595 2.4974 3.8375 2.0790 2.0790 2.7313 2.7313 4.6541 4.1566 4.1566
C3 2.6185 1.4595 1.5351 2.5301 1.0955 1.0955 2.1557 2.1557 3.4831 2.7968 2.7968
C4 3.5097 2.4974 1.5351 1.5231 2.1742 2.1742 1.0941 1.0941 2.1672 2.1757 2.1757
C5 4.9333 3.8375 2.5301 1.5231 2.7744 2.7744 2.1609 2.1609 1.0925 1.0943 1.0943
H6 3.1386 2.0790 1.0955 2.1742 2.7744 1.7582 2.5158 3.0682 3.7786 2.5932 3.1358
H7 3.1386 2.0790 1.0955 2.1742 2.7744 1.7582 3.0682 2.5158 3.7786 3.1358 2.5932
H8 3.5608 2.7313 2.1557 1.0941 2.1609 2.5158 3.0682 1.7545 2.5003 2.5248 3.0784
H9 3.5608 2.7313 2.1557 1.0941 2.1609 3.0682 2.5158 1.7545 2.5003 3.0784 2.5248
H10 5.6747 4.6541 3.4831 2.1672 1.0925 3.7786 3.7786 2.5003 2.5003 1.7650 1.7650
H11 5.2726 4.1566 2.7968 2.1757 1.0943 2.5932 3.1358 2.5248 3.0784 1.7650 1.7681
H12 5.2726 4.1566 2.7968 2.1757 1.0943 3.1358 2.5932 3.0784 2.5248 1.7650 1.7681
Maximum atom distance is 5.6747Å 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 179.372 C2 C3 C4 112.995
C3 C4 C5 111.648
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.070 C2 C3 H7 108.070
C3 C4 H8 108.994 C3 C4 H9 108.994
C4 C3 H6 110.370 C4 C3 H7 110.370
C4 C5 H10 110.829 C4 C5 H11 111.400
C4 C5 H12 111.400 C5 C4 H8 110.233
C5 C4 H9 110.233 H6 C3 H7 106.730
H8 C4 H9 106.596 H10 C5 H11 107.628
H10 C5 H12 107.628 H11 C5 H12 107.776

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