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Geometry for C4H10O (Ethanol, 1,1-dimethyl-) 1A C1

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

BLYP/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0059 -0.0000 0.0066   -0.0070 0.0000 0.0053
H2 1.7545 1.2965 -0.1830   1.7569 -1.2962 0.1611
H3 0.2069 2.1719 -0.1019   0.2232 -2.1718 -0.0598
H4 0.6907 1.3387 -1.6045   0.9894 -1.3385 -1.4399
C5 0.7003 1.2767 -0.5053   0.7854 -1.2765 -0.3598
H6 -1.9975 0.8835 0.0326   -1.9657 -0.8839 -0.3559
H7 -1.9931 -0.8937 0.0316   -1.9614 0.8933 -0.3560
H8 -1.6244 -0.0034 -1.4707   -1.3079 0.0032 -1.7582
C9 -1.4960 -0.0037 -0.3788   -1.3939 0.0034 -0.6621
H10 0.2181 -2.1708 -0.1024   0.2334 2.1709 -0.0580
H11 1.7611 -1.2874 -0.1836   1.7629 1.2878 0.1619
H12 0.6973 -1.3349 -1.6049   0.9954 1.3351 -1.4390
C13 0.7068 -1.2730 -0.5057   0.7912 1.2732 -0.3588
H14 0.9233 0.0019 1.7568   0.5646 -0.0018 1.9027
O15 -0.0085 -0.0003 1.4662   -0.2931 0.0002 1.4366
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1945 2.1850 2.2075 1.5462 2.1790 2.1790 2.1914 1.5391 2.1850 2.1945 2.2075 1.5462 1.9816 1.4596
H2 2.1945 1.7799 1.7760 1.1025 3.7808 4.3459 3.8425 3.5063 3.7934 2.5839 3.1723 2.7936 2.4759 2.7404
H3 2.1850 1.7799 1.7850 1.0989 2.5569 3.7757 3.1558 2.7766 4.3428 3.7933 3.8467 3.5043 2.9456 2.6877
H4 2.2075 1.7760 1.7850 1.1010 3.1802 3.8553 2.6793 2.8436 3.8467 3.1720 2.6736 2.8335 3.6249 3.4222
C5 1.5462 1.1025 1.0989 1.1010 2.7789 3.5005 2.8240 2.5454 3.5044 2.7935 2.8336 2.5497 2.6062 2.4536
H6 2.1790 3.7808 2.5569 3.1802 2.7789 1.7772 1.7848 1.0990 3.7757 4.3459 3.8555 3.5005 3.5045 2.6063
H7 2.1790 4.3459 3.7757 3.8553 3.5005 1.7772 1.7848 1.0990 2.5570 3.7808 3.1798 2.7788 3.5048 2.6067
H8 2.1914 3.8425 3.1558 2.6793 2.8240 1.7848 1.7848 1.0995 3.1568 3.8428 2.6798 2.8245 4.1119 3.3521
C9 1.5391 3.5063 2.7766 2.8436 2.5454 1.0990 1.0990 1.0995 2.7769 3.5064 2.8436 2.5455 3.2270 2.3699
H10 2.1850 3.7934 4.3428 3.8467 3.5044 3.7757 2.5570 3.1568 2.7769 1.7798 1.7850 1.0989 2.9453 2.6876
H11 2.1945 2.5839 3.7933 3.1720 2.7935 4.3459 3.7808 3.8428 3.5064 1.7798 1.7760 1.1025 2.4758 2.7404
H12 2.2075 3.1723 3.8467 2.6736 2.8336 3.8555 3.1798 2.6798 2.8436 1.7850 1.7760 1.1010 3.6249 3.4222
C13 1.5462 2.7936 3.5043 2.8335 2.5497 3.5005 2.7788 2.8245 2.5455 1.0989 1.1025 1.1010 2.6060 2.4536
H14 1.9816 2.4759 2.9456 3.6249 2.6062 3.5045 3.5048 4.1119 3.2270 2.9453 2.4758 3.6249 2.6060 0.9761
O15 1.4596 2.7404 2.6877 3.4222 2.4536 2.6063 2.6067 3.3521 2.3699 2.6876 2.7404 3.4222 2.4536 0.9761
Maximum atom distance is 4.3459Å between atoms H2 and H7.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 111.174 C5 C1 C13 111.076
C5 C1 O15 109.392 C9 C1 C13 111.182
C9 C1 O15 104.397 C13 C1 O15 109.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.777 C1 C5 H3 110.244
C1 C5 H4 111.902 C1 C9 H6 110.258
C1 C9 H7 110.261 C1 C9 H8 111.210
C1 C13 H10 110.248 C1 C13 H11 110.776
C1 C13 H12 111.906 C1 O15 H14 107.219
H2 C5 H3 107.900 H2 C5 H4 107.411
H3 C5 H4 108.467 H6 C9 H7 107.913
H6 C9 H8 108.556 H7 C9 H8 108.555
H10 C13 H11 107.897 H10 C13 H12 108.466
H11 C13 H12 107.408

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