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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

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0058 0.0000 0.0186   0.0020 -0.0000 -0.0194
H2 1.7332 1.2774 -0.2367   -1.6523 -1.2771 0.5748
H3 0.2027 2.1511 -0.1089   -0.1775 -2.1511 0.1469
H4 0.6219 1.3034 -1.6058   -0.2923 -1.3033 1.6971
C5 0.6777 1.2598 -0.5174   -0.5622 -1.2597 0.6412
H6 -1.9766 0.8813 0.0839   1.9209 -0.8816 -0.4731
H7 -1.9757 -0.8835 0.0838   1.9202 0.8832 -0.4728
H8 -1.6324 -0.0008 -1.4120   1.8793 0.0005 1.0614
C9 -1.4905 -0.0008 -0.3308   1.5264 0.0006 0.0296
H10 0.2051 -2.1509 -0.1085   -0.1793 2.1509 0.1468
H11 1.7346 -1.2755 -0.2368   -1.6533 1.2757 0.5751
H12 0.6230 -1.3031 -1.6056   -0.2930 1.3031 1.6971
C13 0.6790 -1.2592 -0.5173   -0.5631 1.2593 0.6413
H14 0.9421 0.0006 1.7281   -1.2652 -0.0004 -1.5077
O15 0.0449 0.0001 1.4375   -0.3283 -0.0001 -1.4003
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1727 2.1649 2.1752 1.5302 2.1599 2.1599 2.1662 1.5252 2.1649 2.1728 2.1752 1.5303 1.9547 1.4199
H2 2.1727 1.7669 1.7635 1.0923 3.7446 4.3044 3.7871 3.4691 3.7556 2.5528 3.1249 2.7612 2.4731 2.6990
H3 2.1649 1.7669 1.7706 1.0894 2.5296 3.7405 3.1138 2.7471 4.3020 3.7556 3.7879 3.4675 2.9233 2.6539
H4 2.1752 1.7635 1.7706 1.0907 3.1282 3.7927 2.6115 2.7908 3.7878 3.1245 2.6064 2.7848 3.5937 3.3605
C5 1.5302 1.0923 1.0894 1.0907 2.7478 3.4635 2.7795 2.5149 3.4675 2.7611 2.7849 2.5190 2.5880 2.4102
H6 2.1599 3.7446 2.5296 3.1282 2.7478 1.7648 1.7705 1.0893 3.7405 4.3044 3.7927 3.4635 3.4638 2.5876
H7 2.1599 4.3044 3.7405 3.7927 3.4635 1.7648 1.7705 1.0893 2.5296 3.7446 3.1278 2.7477 3.4639 2.5877
H8 2.1662 3.7871 3.1138 2.6115 2.7795 1.7705 1.7705 1.0905 3.1142 3.7871 2.6115 2.7797 4.0606 3.3066
C9 1.5252 3.4691 2.7471 2.7908 2.5149 1.0893 1.0893 1.0905 2.7472 3.4691 2.7907 2.5150 3.1869 2.3419
H10 2.1649 3.7556 4.3020 3.7878 3.4675 3.7405 2.5296 3.1142 2.7472 1.7670 1.7706 1.0894 2.9232 2.6538
H11 2.1728 2.5528 3.7556 3.1245 2.7611 4.3044 3.7446 3.7871 3.4691 1.7670 1.7635 1.0923 2.4733 2.6992
H12 2.1752 3.1249 3.7879 2.6064 2.7849 3.7927 3.1278 2.6115 2.7907 1.7706 1.7635 1.0907 3.5938 3.3606
C13 1.5303 2.7612 3.4675 2.7848 2.5190 3.4635 2.7477 2.7797 2.5150 1.0894 1.0923 1.0907 2.5881 2.4103
H14 1.9547 2.4731 2.9233 3.5937 2.5880 3.4638 3.4639 4.0606 3.1869 2.9232 2.4733 3.5938 2.5881 0.9431
O15 1.4199 2.6990 2.6539 3.3605 2.4102 2.5876 2.5877 3.3066 2.3419 2.6538 2.6992 3.3606 2.4103 0.9431
Maximum atom distance is 4.3044Å between atoms H6 and H11.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 110.790 C5 C1 C13 110.788
C5 C1 O15 109.515 C9 C1 C13 110.791
C9 C1 O15 105.289 C13 C1 O15 109.515
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.781 C1 C5 H3 110.331
C1 C5 H4 111.073 C1 C9 H6 110.292
C1 C9 H7 110.292 C1 C9 H8 110.720
C1 C13 H10 110.328 C1 C13 H11 110.781
C1 C13 H12 111.073 C1 O15 H14 109.989
H2 C5 H3 108.169 H2 C5 H4 107.772
H3 C5 H4 108.616 H6 C9 H7 108.211
H6 C9 H8 108.629 H7 C9 H8 108.629
H10 C13 H11 108.170 H10 C13 H12 108.617
H11 C13 H12 107.773

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