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Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

MP2/CEP-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7761 0.0000   0.0000 0.0000 0.7761
C2 0.0000 -0.7761 0.0000   0.0000 0.0000 -0.7761
H3 -1.0589 1.1088 0.0000   0.4385 -0.9639 1.1088
H4 1.0589 -1.1088 0.0000   -0.4385 0.9639 -1.1088
C5 0.6898 1.3523 1.2596   0.8609 1.1495 1.3523
C6 0.6898 1.3523 -1.2596   -1.4322 0.1063 1.3523
C7 -0.6898 -1.3523 1.2596   1.4322 -0.1063 -1.3523
C8 -0.6898 -1.3523 -1.2596   -0.8609 -1.1495 -1.3523
H9 1.7210 0.9598 1.3478   0.5142 2.1246 0.9598
H10 1.7210 0.9598 -1.3478   -1.9394 1.0084 0.9598
H11 -1.7210 -0.9598 1.3478   1.9394 -1.0084 -0.9598
H12 -1.7210 -0.9598 -1.3478   -0.5142 -2.1246 -0.9598
H13 0.7502 2.4540 1.1951   0.7771 1.1777 2.4540
H14 0.1458 1.1023 2.1859   1.9293 1.0379 1.1023
H15 0.7502 2.4540 -1.1951   -1.3984 0.1880 2.4540
H16 0.1458 1.1023 -2.1859   -2.0501 -0.7724 1.1023
H17 -0.7502 -2.4540 1.1951   1.3984 -0.1880 -2.4540
H18 -0.1458 -1.1023 2.1859   2.0501 0.7724 -1.1023
H19 -0.7502 -2.4540 -1.1951   -0.7771 -1.1777 -2.4540
H20 -0.1458 -1.1023 -2.1859   -1.9293 -1.0379 -1.1023
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5521 1.1100 2.1619 1.5474 1.5474 2.5676 2.5676 2.1936 2.1936 2.7913 2.7913 2.1924 2.2149 2.1924 2.2149 3.5248 2.8857 3.5248 2.8857
C2 1.5521 2.1619 1.1100 2.5676 2.5676 1.5474 1.5474 2.7913 2.7913 2.1936 2.1936 3.5248 2.8857 3.5248 2.8857 2.1924 2.2149 2.1924 2.2149
H3 1.1100 2.1619 3.0664 2.1689 2.1689 2.7893 2.7893 3.0930 3.0930 2.5562 2.5562 2.5516 2.4959 2.5516 2.4959 3.7706 3.2405 3.7706 3.2405
H4 2.1619 1.1100 3.0664 2.7893 2.7893 2.1689 2.1689 2.5562 2.5562 3.0930 3.0930 3.7706 3.2405 3.7706 3.2405 2.5516 2.4959 2.5516 2.4959
C5 1.5474 2.5676 2.1689 2.7893 2.5192 3.0362 3.9453 1.1068 2.8312 3.3415 4.2375 1.1052 1.1029 2.6912 3.4971 4.0701 2.7534 4.7526 4.3122
C6 1.5474 2.5676 2.1689 2.7893 2.5192 3.9453 3.0362 2.8312 1.1068 4.2375 3.3415 2.6912 3.4971 1.1052 1.1029 4.7526 4.3122 4.0701 2.7534
C7 2.5676 1.5474 2.7893 2.1689 3.0362 3.9453 2.5192 3.3415 4.2375 1.1068 2.8312 4.0701 2.7534 4.7526 4.3122 1.1052 1.1029 2.6912 3.4971
C8 2.5676 1.5474 2.7893 2.1689 3.9453 3.0362 2.5192 4.2375 3.3415 2.8312 1.1068 4.7526 4.3122 4.0701 2.7534 2.6912 3.4971 1.1052 1.1029
H9 2.1936 2.7913 3.0930 2.5562 1.1068 2.8312 3.3415 4.2375 2.6956 3.9411 4.7747 1.7884 1.7899 3.1050 3.8715 4.2171 2.9051 4.9221 4.4971
H10 2.1936 2.7913 3.0930 2.5562 2.8312 1.1068 4.2375 3.3415 2.6956 4.7747 3.9411 3.1050 3.8715 1.7884 1.7899 4.9221 4.4971 4.2171 2.9051
H11 2.7913 2.1936 2.5562 3.0930 3.3415 4.2375 1.1068 2.8312 3.9411 4.7747 2.6956 4.2171 2.9051 4.9221 4.4971 1.7884 1.7899 3.1050 3.8715
H12 2.7913 2.1936 2.5562 3.0930 4.2375 3.3415 2.8312 1.1068 4.7747 3.9411 2.6956 4.9221 4.4971 4.2171 2.9051 3.1050 3.8715 1.7884 1.7899
H13 2.1924 3.5248 2.5516 3.7706 1.1052 2.6912 4.0701 4.7526 1.7884 3.1050 4.2171 4.9221 1.7816 2.3901 3.6910 5.1322 3.7989 5.6615 4.9881
H14 2.2149 2.8857 2.4959 3.2405 1.1029 3.4971 2.7534 4.3122 1.7899 3.8715 2.9051 4.4971 1.7816 3.6910 4.3718 3.7989 2.2238 4.9881 4.9048
H15 2.1924 3.5248 2.5516 3.7706 2.6912 1.1052 4.7526 4.0701 3.1050 1.7884 4.9221 4.2171 2.3901 3.6910 1.7816 5.6615 4.9881 5.1322 3.7989
H16 2.2149 2.8857 2.4959 3.2405 3.4971 1.1029 4.3122 2.7534 3.8715 1.7899 4.4971 2.9051 3.6910 4.3718 1.7816 4.9881 4.9048 3.7989 2.2238
H17 3.5248 2.1924 3.7706 2.5516 4.0701 4.7526 1.1052 2.6912 4.2171 4.9221 1.7884 3.1050 5.1322 3.7989 5.6615 4.9881 1.7816 2.3901 3.6910
H18 2.8857 2.2149 3.2405 2.4959 2.7534 4.3122 1.1029 3.4971 2.9051 4.4971 1.7899 3.8715 3.7989 2.2238 4.9881 4.9048 1.7816 3.6910 4.3718
H19 3.5248 2.1924 3.7706 2.5516 4.7526 4.0701 2.6912 1.1052 4.9221 4.2171 3.1050 1.7884 5.6615 4.9881 5.1322 3.7989 2.3901 3.6910 1.7816
H20 2.8857 2.2149 3.2405 2.4959 4.3122 2.7534 3.4971 1.1029 4.4971 2.9051 3.8715 1.7899 4.9881 4.9048 3.7989 2.2238 3.6910 4.3718 1.7816
Maximum atom distance is 5.6615Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 111.864 C1 C2 C8 111.864
C2 C1 C5 111.864 C2 C1 C6 111.864
C5 C1 C6 108.976 C7 C2 C8 108.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.444 C1 C5 H9 110.371
C1 C5 H13 110.367 C1 C5 H14 112.291
C1 C6 H10 110.371 C1 C6 H15 110.367
C1 C6 H16 112.291 C2 C1 H3 107.444
C2 C7 H11 110.371 C2 C7 H17 110.367
C2 C7 H18 112.291 C2 C8 H12 110.371
C2 C8 H19 110.367 C2 C8 H20 112.291
H3 C1 C5 108.279 H3 C1 C6 108.279
H4 C2 C7 108.279 H4 C2 C8 108.279
H9 C5 H13 107.893 H9 C5 H14 108.192
H10 C6 H15 107.893 H10 C6 H16 108.192
H11 C7 H17 107.893 H11 C7 H18 108.192
H12 C8 H19 107.893 H12 C8 H20 108.192
H13 C5 H14 107.577 H15 C6 H16 107.577
H17 C7 H18 107.577 H19 C8 H20 107.577

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