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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

LSDA/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.5998 0.3700 0.0000   2.6110 0.2799 0.0000
C2 -1.4393 0.4935 0.0000   1.5165 -0.1248 0.0000
C3 0.0000 0.6198 0.0000   0.1523 -0.6008 0.0000
C4 0.7165 -0.7244 0.0000   -0.8725 0.5262 0.0000
C5 2.2152 -0.5433 0.0000   -2.2808 -0.0175 0.0000
H6 0.3070 1.2121 0.8846   0.0001 -1.2503 0.8846
H7 0.3070 1.2121 -0.8846   0.0001 -1.2503 -0.8846
H8 0.3942 -1.3044 0.8836   -0.7025 1.1677 0.8836
H9 0.3942 -1.3044 -0.8836   -0.7025 1.1677 -0.8836
H10 2.7384 -1.5136 0.0000   -3.0263 0.7945 0.0000
H11 2.5517 0.0174 0.8906   -2.4692 -0.6436 0.8906
H12 2.5517 0.0174 -0.8906   -2.4692 -0.6436 -0.8906
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1670 2.6117 3.4922 4.9008 3.1529 3.1529 3.5423 3.5423 5.6607 5.2397 5.2397
C2 1.1670 1.4449 2.4761 3.7988 2.0853 2.0853 2.7157 2.7157 4.6348 4.1168 4.1168
C3 2.6117 1.4449 1.5233 2.5020 1.1079 1.1079 2.1538 2.1538 3.4713 2.7690 2.7690
C4 3.4922 2.4761 1.5233 1.5096 2.1680 2.1680 1.1051 1.1051 2.1704 2.1705 2.1705
C5 4.9008 3.7988 2.5020 1.5096 2.7396 2.7396 2.1625 2.1625 1.1023 1.1049 1.1049
H6 3.1529 2.0853 1.1079 2.1680 2.7396 1.7692 2.5180 3.0769 3.7581 2.5428 3.1012
H7 3.1529 2.0853 1.1079 2.1680 2.7396 1.7692 3.0769 2.5180 3.7581 3.1012 2.5428
H8 3.5423 2.7157 2.1538 1.1051 2.1625 2.5180 3.0769 1.7673 2.5140 2.5302 3.0903
H9 3.5423 2.7157 2.1538 1.1051 2.1625 3.0769 2.5180 1.7673 2.5140 3.0903 2.5302
H10 5.6607 4.6348 3.4713 2.1704 1.1023 3.7581 3.7581 2.5140 2.5140 1.7810 1.7810
H11 5.2397 4.1168 2.7690 2.1705 1.1049 2.5428 3.1012 2.5302 3.0903 1.7810 1.7812
H12 5.2397 4.1168 2.7690 2.1705 1.1049 3.1012 2.5428 3.0903 2.5302 1.7810 1.7812
Maximum atom distance is 5.6607Å 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 178.943 C2 C3 C4 113.043
C3 C4 C5 111.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.830 C2 C3 H7 108.830
C3 C4 H8 109.025 C3 C4 H9 109.025
C4 C3 H6 109.961 C4 C3 H7 109.961
C4 C5 H10 111.443 C4 C5 H11 111.296
C4 C5 H12 111.296 C5 C4 H8 110.645
C5 C4 H9 110.645 H6 C3 H7 105.961
H8 C4 H9 106.188 H10 C5 H11 107.587
H10 C5 H12 107.587 H11 C5 H12 107.427

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