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Geometry for C4H10O (Ethanol, 1,1-dimethyl-) 1A' CS

1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0015 0.0148 0.0000   0.0084 0.0000 0.0123
O2 -0.4871 1.3777 0.0000   0.2322 0.0000 1.4428
C3 1.5250 0.1404 0.0000   1.4059 0.0000 -0.6071
C4 -0.4871 -0.7072 1.2631   -0.7663 1.2631 -0.3875
C5 -0.4871 -0.7072 -1.2631   -0.7663 -1.2631 -0.3875
H6 -1.4520 1.3437 0.0000   -0.6311 0.0000 1.8750
H7 1.9914 -0.8495 0.0000   1.3413 0.0000 -1.6995
H8 1.8610 0.6850 -0.8872   1.9617 -0.8872 -0.2900
H9 1.8610 0.6850 0.8872   1.9617 0.8872 -0.2900
H10 -0.0953 -1.7292 1.3091   -0.9118 1.3091 -1.4723
H11 -0.0953 -1.7292 -1.3091   -0.9118 -1.3091 -1.4723
H12 -0.1614 -0.1679 2.1573   -0.2221 2.1573 -0.0701
H13 -1.5822 -0.7682 1.2758   -1.7568 1.2758 0.0834
H14 -0.1614 -0.1679 -2.1573   -0.2221 -2.1573 -0.0701
H15 -1.5822 -0.7682 -1.2758   -1.7568 -1.2758 0.0834
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4479 1.5287 1.5347 1.5347 1.9694 2.1695 2.1666 2.1666 2.1828 2.1828 2.1711 2.1791 2.1711 2.1791
O2 1.4479 2.3621 2.4377 2.4377 0.9655 3.3322 2.6040 2.6040 3.3941 3.3941 2.6737 2.7261 2.6737 2.7261
C3 1.5287 2.3621 2.5224 2.5224 3.2110 1.0942 1.0939 1.0939 2.7989 2.7989 2.7555 3.4796 2.7555 3.4796
C4 1.5347 2.4377 2.5224 2.5262 2.5947 2.7854 3.4750 2.7556 1.0955 2.7953 1.0939 1.0968 3.4779 2.7656
C5 1.5347 2.4377 2.5224 2.5262 2.5947 2.7854 2.7556 3.4750 2.7953 1.0955 3.4779 2.7656 1.0939 1.0968
H6 1.9694 0.9655 3.2110 2.5947 2.5947 4.0825 3.4924 3.4924 3.6051 3.6051 2.9333 2.4708 2.9333 2.4708
H7 2.1695 3.3322 1.0942 2.7854 2.7854 4.0825 1.7773 1.7773 2.6156 2.6156 3.1229 3.7953 3.1229 3.7953
H8 2.1666 2.6040 1.0939 3.4750 2.7556 3.4924 1.7773 1.7744 3.8051 3.1358 3.7531 4.3180 2.5358 3.7574
H9 2.1666 2.6040 1.0939 2.7556 3.4750 3.4924 1.7773 1.7744 3.1358 3.8051 2.5358 3.7574 3.7531 4.3180
H10 2.1828 3.3941 2.7989 1.0955 2.7953 3.6051 2.6156 3.8051 3.1358 2.6181 1.7780 1.7707 3.8023 3.1330
H11 2.1828 3.3941 2.7989 2.7953 1.0955 3.6051 2.6156 3.1358 3.8051 2.6181 3.8023 3.1330 1.7780 1.7707
H12 2.1711 2.6737 2.7555 1.0939 3.4779 2.9333 3.1229 3.7531 2.5358 1.7780 3.8023 1.7765 4.3145 3.7636
H13 2.1791 2.7261 3.4796 1.0968 2.7656 2.4708 3.7953 4.3180 3.7574 1.7707 3.1330 1.7765 3.7636 2.5516
H14 2.1711 2.6737 2.7555 3.4779 1.0939 2.9333 3.1229 2.5358 3.7531 3.8023 1.7780 4.3145 3.7636 1.7765
H15 2.1791 2.7261 3.4796 2.7656 1.0968 2.4708 3.7953 3.7574 4.3180 3.1330 1.7707 3.7636 2.5516 1.7765
Maximum atom distance is 4.3180Å between atoms H8 and H13.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 138.736 C5 C1 C13 94.621
C5 C1 O15 28.093 C9 C1 C13 119.585
C9 C1 O15 166.748 C13 C1 O15 71.770
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.655 C1 C5 H3 34.678
C1 C5 H4 34.791 C1 C9 H6 30.683
C1 C9 H7 66.021 C1 C9 H8 65.848
C1 C13 H10 66.342 C1 C13 H11 44.304
C1 C13 H12 65.677 C1 O15 H14 65.677
H2 C5 H3 56.851 H2 C5 H4 58.804
H3 C5 H4 59.945 H6 C9 H7 96.179
H6 C9 H8 75.302 H7 C9 H8 60.067
H10 C13 H11 56.496 H10 C13 H12 60.176
H11 C13 H12 97.584

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