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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

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6071 0.3583 0.0000   -2.6174 -0.2732 0.0000
C2 -1.4766 0.4870 0.0000   -1.5501 0.1212 0.0000
C3 0.0000 0.6399 0.0000   -0.1525 0.6215 0.0000
C4 0.7234 -0.7218 0.0000   0.8746 -0.5287 0.0000
C5 2.2483 -0.5473 0.0000   2.3139 0.0041 0.0000
H6 0.2708 1.2218 0.8754   -0.0281 1.2511 0.8754
H7 0.2708 1.2218 -0.8754   -0.0281 1.2511 -0.8754
H8 0.4133 -1.2897 0.8729   0.7087 -1.1541 0.8729
H9 0.4133 -1.2897 -0.8729   0.7087 -1.1541 -0.8729
H10 2.7432 -1.5144 0.0000   3.0250 -0.8172 0.0000
H11 2.5840 -0.0025 0.8798   2.5102 0.6132 0.8798
H12 2.5840 -0.0025 -0.8798   2.5102 0.6132 -0.8798
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1378 2.6223 3.5013 4.9391 3.1296 3.1296 3.5497 3.5497 5.6686 5.2775 5.2775
C2 1.1378 1.4845 2.5103 3.8658 2.0880 2.0880 2.7369 2.7369 4.6704 4.1836 4.1836
C3 2.6223 1.4845 1.5420 2.5425 1.0855 1.0855 2.1578 2.1578 3.4880 2.8043 2.8043
C4 3.5013 2.5103 1.5420 1.5348 2.1792 2.1792 1.0866 1.0866 2.1697 2.1802 2.1802
C5 4.9391 3.8658 2.5425 1.5348 2.7940 2.7940 2.1634 2.1634 1.0864 1.0879 1.0879
H6 3.1296 2.0880 1.0855 2.1792 2.7940 1.7509 2.5155 3.0634 3.7902 2.6172 3.1513
H7 3.1296 2.0880 1.0855 2.1792 2.7940 1.7509 3.0634 2.5155 3.7902 3.1513 2.6172
H8 3.5497 2.7369 2.1578 1.0866 2.1634 2.5155 3.0634 1.7458 2.4982 2.5237 3.0726
H9 3.5497 2.7369 2.1578 1.0866 2.1634 3.0634 2.5155 1.7458 2.4982 3.0726 2.5237
H10 5.6686 4.6704 3.4880 2.1697 1.0864 3.7902 3.7902 2.4982 2.4982 1.7565 1.7565
H11 5.2775 4.1836 2.8043 2.1802 1.0879 2.6172 3.1513 2.5237 3.0726 1.7565 1.7595
H12 5.2775 4.1836 2.8043 2.1802 1.0879 3.1513 2.6172 3.0726 2.5237 1.7565 1.7595
Maximum atom distance is 5.6686Å 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 179.414 C2 C3 C4 112.068
C3 C4 C5 111.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 107.660 C2 C3 H7 107.660
C3 C4 H8 109.124 C3 C4 H9 109.124
C4 C3 H6 110.876 C4 C3 H7 110.876
C4 C5 H10 110.572 C4 C5 H11 111.321
C4 C5 H12 111.321 C5 C4 H8 110.061
C5 C4 H9 110.061 H6 C3 H7 107.508
H8 C4 H9 106.906 H10 C5 H11 107.770
H10 C5 H12 107.770 H11 C5 H12 107.933

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