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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

QCISD/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4239 0.6369 0.0000   0.5659 -0.5150 0.0000
C2 0.4239 -0.6369 0.0000   -0.5659 0.5150 0.0000
C3 0.4239 1.9103 0.0000   1.9523 0.1317 0.0000
C4 -0.4239 -1.9103 0.0000   -1.9523 -0.1317 0.0000
H5 -1.0815 0.6323 0.8770   0.4624 -1.1643 0.8770
H6 -1.0815 0.6323 -0.8770   0.4624 -1.1643 -0.8770
H7 1.0815 -0.6323 0.8770   -0.4624 1.1643 0.8770
H8 1.0815 -0.6323 -0.8770   -0.4624 1.1643 -0.8770
H9 -0.2001 2.8075 0.0000   2.7454 -0.6203 0.0000
H10 1.0685 1.9509 0.8828   2.0895 0.7628 0.8828
H11 1.0685 1.9509 -0.8828   2.0895 0.7628 -0.8828
H12 0.2001 -2.8075 0.0000   -2.7454 0.6203 0.0000
H13 -1.0685 -1.9509 0.8828   -2.0895 -0.7628 0.8828
H14 -1.0685 -1.9509 -0.8828   -2.0895 -0.7628 -0.8828
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5302 1.5299 2.5472 1.0961 1.0961 2.1555 2.1555 2.1821 2.1756 2.1756 3.5005 2.8092 2.8092
C2 1.5302 2.5472 1.5299 2.1555 2.1555 1.0961 1.0961 3.5005 2.8092 2.8092 2.1821 2.1756 2.1756
C3 1.5299 2.5472 3.9135 2.1607 2.1607 2.7688 2.7688 1.0929 1.0938 1.0938 4.7231 4.2327 4.2327
C4 2.5472 1.5299 3.9135 2.7688 2.7688 2.1607 2.1607 4.7231 4.2327 4.2327 1.0929 1.0938 1.0938
H5 1.0961 2.1555 2.1607 2.7688 1.7539 2.5056 3.0584 2.5055 2.5222 3.0754 3.7741 2.5832 3.1257
H6 1.0961 2.1555 2.1607 2.7688 1.7539 3.0584 2.5056 2.5055 3.0754 2.5222 3.7741 3.1257 2.5832
H7 2.1555 1.0961 2.7688 2.1607 2.5056 3.0584 1.7539 3.7741 2.5832 3.1257 2.5055 2.5222 3.0754
H8 2.1555 1.0961 2.7688 2.1607 3.0584 2.5056 1.7539 3.7741 3.1257 2.5832 2.5055 3.0754 2.5222
H9 2.1821 3.5005 1.0929 4.7231 2.5055 2.5055 3.7741 3.7741 1.7671 1.7671 5.6292 4.9169 4.9169
H10 2.1756 2.8092 1.0938 4.2327 2.5222 3.0754 2.5832 3.1257 1.7671 1.7656 4.9169 4.4487 4.7863
H11 2.1756 2.8092 1.0938 4.2327 3.0754 2.5222 3.1257 2.5832 1.7671 1.7656 4.9169 4.7863 4.4487
H12 3.5005 2.1821 4.7231 1.0929 3.7741 3.7741 2.5055 2.5055 5.6292 4.9169 4.9169 1.7671 1.7671
H13 2.8092 2.1756 4.2327 1.0938 2.5832 3.1257 2.5222 3.0754 4.9169 4.4487 4.7863 1.7671 1.7656
H14 2.8092 2.1756 4.2327 1.0938 3.1257 2.5832 3.0754 2.5222 4.9169 4.7863 4.4487 1.7671 1.7656
Maximum atom distance is 5.6292Å 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 112.692 C2 C1 C3 112.692
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.203 C1 C2 H8 109.203
C1 C3 H9 111.520 C1 C3 H11 110.947
C1 C3 H12 30.942 C2 C1 H5 109.203
C2 C1 H6 109.203 C2 C4 H10 17.305
C2 C4 H13 110.947 C2 C4 H14 110.947
C3 C1 H5 109.633 C3 C1 H6 109.633
C4 C2 H7 109.633 C4 C2 H8 109.633
H5 C1 H6 106.271 H7 C2 H8 106.271
H9 C3 H11 107.820 H9 C3 H12 142.462
H10 C4 H13 94.205 H10 C4 H14 114.204
H11 C3 H12 93.727 H13 C4 H14 107.622

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