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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

HF/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4209 0.6381 0.0000   0.6935 -0.3215 0.0000
C2 0.4209 -0.6381 0.0000   -0.6935 0.3215 0.0000
C3 0.4209 1.9124 0.0000   1.8287 0.7001 0.0000
C4 -0.4209 -1.9124 0.0000   -1.8287 -0.7001 0.0000
H5 -1.0749 0.6373 0.8695   0.7898 -0.9684 0.8695
H6 -1.0749 0.6373 -0.8695   0.7898 -0.9684 -0.8695
H7 1.0749 -0.6373 0.8695   -0.7898 0.9684 0.8695
H8 1.0749 -0.6373 -0.8695   -0.7898 0.9684 -0.8695
H9 -0.2042 2.7995 0.0000   2.7988 0.2136 0.0000
H10 1.0608 1.9619 0.8761   1.7827 1.3403 0.8761
H11 1.0608 1.9619 -0.8761   1.7827 1.3403 -0.8761
H12 0.2042 -2.7995 0.0000   -2.7988 -0.2136 0.0000
H13 -1.0608 -1.9619 0.8761   -1.7827 -1.3403 0.8761
H14 -1.0608 -1.9619 -0.8761   -1.7827 -1.3403 -0.8761
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5288 1.5272 2.5505 1.0880 1.0880 2.1494 2.1494 2.1723 2.1715 2.1715 3.4940 2.8173 2.8173
C2 1.5288 2.5505 1.5272 2.1494 2.1494 1.0880 1.0880 3.4940 2.8173 2.8173 2.1723 2.1715 2.1715
C3 1.5272 2.5505 3.9164 2.1493 2.1493 2.7722 2.7722 1.0852 1.0861 1.0861 4.7169 4.2395 4.2395
C4 2.5505 1.5272 3.9164 2.7722 2.7722 2.1493 2.1493 4.7169 4.2395 4.2395 1.0852 1.0861 1.0861
H5 1.0880 2.1494 2.1493 2.7722 1.7390 2.4993 3.0448 2.4879 2.5132 3.0599 3.7688 2.5993 3.1310
H6 1.0880 2.1494 2.1493 2.7722 1.7390 3.0448 2.4993 2.4879 3.0599 2.5132 3.7688 3.1310 2.5993
H7 2.1494 1.0880 2.7722 2.1493 2.4993 3.0448 1.7390 3.7688 2.5993 3.1310 2.4879 2.5132 3.0599
H8 2.1494 1.0880 2.7722 2.1493 3.0448 2.4993 1.7390 3.7688 3.1310 2.5993 2.4879 3.0599 2.5132
H9 2.1723 3.4940 1.0852 4.7169 2.4879 2.4879 3.7688 3.7688 1.7520 1.7520 5.6140 4.9166 4.9166
H10 2.1715 2.8173 1.0861 4.2395 2.5132 3.0599 2.5993 3.1310 1.7520 1.7522 4.9166 4.4607 4.7925
H11 2.1715 2.8173 1.0861 4.2395 3.0599 2.5132 3.1310 2.5993 1.7520 1.7522 4.9166 4.7925 4.4607
H12 3.4940 2.1723 4.7169 1.0852 3.7688 3.7688 2.4879 2.4879 5.6140 4.9166 4.9166 1.7520 1.7520
H13 2.8173 2.1715 4.2395 1.0861 2.5993 3.1310 2.5132 3.0599 4.9166 4.4607 4.7925 1.7520 1.7522
H14 2.8173 2.1715 4.2395 1.0861 3.1310 2.5993 3.0599 2.5132 4.9166 4.7925 4.4607 1.7520 1.7522
Maximum atom distance is 5.6140Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.146 C2 C1 C3 113.146
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.292 C1 C2 H8 109.292
C1 C3 H9 111.385 C1 C3 H11 111.271
C1 C3 H12 30.813 C2 C1 H5 109.292
C2 C1 H6 109.292 C2 C4 H10 17.223
C2 C4 H13 111.271 C2 C4 H14 111.271
C3 C1 H5 109.384 C3 C1 H6 109.384
C4 C2 H7 109.384 C4 C2 H8 109.384
H5 C1 H6 106.098 H7 C2 H8 106.098
H9 C3 H11 107.587 H9 C3 H12 142.198
H10 C4 H13 94.639 H10 C4 H14 114.474
H11 C3 H12 94.162 H13 C4 H14 107.544

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