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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

TPSSh/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6042 0.3889 0.0000   2.6203 0.2586 0.0000
C2 -1.4553 0.5048 0.0000   1.5345 -0.1342 0.0000
C3 0.0000 0.6312 0.0000   0.1541 -0.6121 0.0000
C4 0.7165 -0.7315 0.0000   -0.8734 0.5345 0.0000
C5 2.2348 -0.5663 0.0000   -2.3055 0.0036 0.0000
H6 0.2912 1.2130 0.8795   0.0138 -1.2474 0.8795
H7 0.2912 1.2130 -0.8795   0.0138 -1.2474 -0.8795
H8 0.3979 -1.2994 0.8771   -0.7031 1.1630 0.8771
H9 0.3979 -1.2994 -0.8771   -0.7031 1.1630 -0.8771
H10 2.7287 -1.5397 0.0000   -3.0221 0.8270 0.0000
H11 2.5733 -0.0191 0.8838   -2.5001 -0.6096 0.8838
H12 2.5733 -0.0191 -0.8838   -2.5001 -0.6096 -0.8838
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1547 2.6154 3.5046 4.9324 3.1362 3.1362 3.5542 3.5542 5.6709 5.2682 5.2682
C2 1.1547 1.4608 2.4990 3.8424 2.0797 2.0797 2.7311 2.7311 4.6568 4.1575 4.1575
C3 2.6154 1.4608 1.5395 2.5354 1.0940 1.0940 2.1575 2.1575 3.4869 2.7975 2.7975
C4 3.5046 2.4990 1.5395 1.5273 2.1761 2.1761 1.0924 1.0924 2.1685 2.1763 2.1763
C5 4.9324 3.8424 2.5354 1.5273 2.7780 2.7780 2.1636 2.1636 1.0916 1.0932 1.0932
H6 3.1362 2.0797 1.0940 2.1761 2.7780 1.7590 2.5147 3.0675 3.7806 2.5935 3.1361
H7 3.1362 2.0797 1.0940 2.1761 2.7780 1.7590 3.0675 2.5147 3.7806 3.1361 2.5935
H8 3.5542 2.7311 2.1575 1.0924 2.1636 2.5147 3.0675 1.7543 2.5020 2.5242 3.0777
H9 3.5542 2.7311 2.1575 1.0924 2.1636 3.0675 2.5147 1.7543 2.5020 3.0777 2.5242
H10 5.6709 4.6568 3.4869 2.1685 1.0916 3.7806 3.7806 2.5020 2.5020 1.7656 1.7656
H11 5.2682 4.1575 2.7975 2.1763 1.0932 2.5935 3.1361 2.5242 3.0777 1.7656 1.7675
H12 5.2682 4.1575 2.7975 2.1763 1.0932 3.1361 2.5935 3.0777 2.5242 1.7656 1.7675
Maximum atom distance is 5.6709Å 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 179.203 C2 C3 C4 112.771
C3 C4 C5 111.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.129 C2 C3 H7 108.129
C3 C4 H8 108.931 C3 C4 H9 108.931
C4 C3 H6 110.297 C4 C3 H7 110.297
C4 C5 H10 110.693 C4 C5 H11 111.221
C4 C5 H12 111.221 C5 C4 H8 110.252
C5 C4 H9 110.252 H6 C3 H7 107.014
H8 C4 H9 106.822 H10 C5 H11 107.833
H10 C5 H12 107.833 H11 C5 H12 107.891

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