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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

B3LYP/CEP-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4291 0.6447 0.0000   0.5728 -0.5212 0.0000
C2 0.4291 -0.6447 0.0000   -0.5728 0.5212 0.0000
C3 0.4291 1.9335 0.0000   1.9761 0.1333 0.0000
C4 -0.4291 -1.9335 0.0000   -1.9761 -0.1333 0.0000
H5 -1.0930 0.6412 0.8856   0.4695 -1.1770 0.8856
H6 -1.0930 0.6412 -0.8856   0.4695 -1.1770 -0.8856
H7 1.0930 -0.6412 0.8856   -0.4695 1.1770 0.8856
H8 1.0930 -0.6412 -0.8856   -0.4695 1.1770 -0.8856
H9 -0.2019 2.8400 0.0000   2.7773 -0.6269 0.0000
H10 1.0811 1.9755 0.8918   2.1157 0.7716 0.8918
H11 1.0811 1.9755 -0.8918   2.1157 0.7716 -0.8918
H12 0.2019 -2.8400 0.0000   -2.7773 0.6269 0.0000
H13 -1.0811 -1.9755 0.8918   -2.1157 -0.7716 0.8918
H14 -1.0811 -1.9755 -0.8918   -2.1157 -0.7716 -0.8918
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5489 1.5484 2.5782 1.1069 1.1069 2.1805 2.1805 2.2070 2.2016 2.2016 3.5414 2.8436 2.8436
C2 1.5489 2.5782 1.5484 2.1805 2.1805 1.1069 1.1069 3.5414 2.8436 2.8436 2.2070 2.2016 2.2016
C3 1.5484 2.5782 3.9611 2.1843 2.1843 2.8025 2.8025 1.1045 1.1056 1.1056 4.7789 4.2845 4.2845
C4 2.5782 1.5484 3.9611 2.8025 2.8025 2.1843 2.1843 4.7789 4.2845 4.2845 1.1045 1.1056 1.1056
H5 1.1069 2.1805 2.1843 2.8025 1.7713 2.5344 3.0920 2.5324 2.5509 3.1091 3.8184 2.6168 3.1634
H6 1.1069 2.1805 2.1843 2.8025 1.7713 3.0920 2.5344 2.5324 3.1091 2.5509 3.8184 3.1634 2.6168
H7 2.1805 1.1069 2.8025 2.1843 2.5344 3.0920 1.7713 3.8184 2.6168 3.1634 2.5324 2.5509 3.1091
H8 2.1805 1.1069 2.8025 2.1843 3.0920 2.5344 1.7713 3.8184 3.1634 2.6168 2.5324 3.1091 2.5509
H9 2.2070 3.5414 1.1045 4.7789 2.5324 2.5324 3.8184 3.8184 1.7857 1.7857 5.6943 4.9757 4.9757
H10 2.2016 2.8436 1.1056 4.2845 2.5509 3.1091 2.6168 3.1634 1.7857 1.7837 4.9757 4.5040 4.8443
H11 2.2016 2.8436 1.1056 4.2845 3.1091 2.5509 3.1634 2.6168 1.7857 1.7837 4.9757 4.8443 4.5040
H12 3.5414 2.2070 4.7789 1.1045 3.8184 3.8184 2.5324 2.5324 5.6943 4.9757 4.9757 1.7857 1.7857
H13 2.8436 2.2016 4.2845 1.1056 2.6168 3.1634 2.5509 3.1091 4.9757 4.5040 4.8443 1.7857 1.7837
H14 2.8436 2.2016 4.2845 1.1056 3.1634 2.6168 3.1091 2.5509 4.9757 4.8443 4.5040 1.7857 1.7837
Maximum atom distance is 5.6943Å 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 112.694 C2 C1 C3 112.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.252 C1 C2 H8 109.252
C1 C3 H9 111.498 C1 C3 H11 111.010
C1 C3 H12 30.935 C2 C1 H5 109.252
C2 C1 H6 109.252 C2 C4 H10 17.296
C2 C4 H13 111.010 C2 C4 H14 111.010
C3 C1 H5 109.577 C3 C1 H6 109.577
C4 C2 H7 109.577 C4 C2 H8 109.577
H5 C1 H6 106.286 H7 C2 H8 106.286
H9 C3 H11 107.803 H9 C3 H12 142.432
H10 C4 H13 94.282 H10 C4 H14 114.236
H11 C3 H12 93.786 H13 C4 H14 107.546

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