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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

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0104 -0.0000 0.0236   -0.0174 0.0000 -0.0190
H2 -1.7414 -1.2896 -0.3156   1.7515 1.2881 -0.2608
H3 -0.2010 -2.1768 -0.1117   0.2280 2.1766 0.0411
H4 -0.5544 -1.3243 -1.6475   1.0554 1.3235 1.3819
C5 -0.6598 -1.2740 -0.5490   0.8023 1.2734 0.3078
H6 1.9984 -0.8940 0.1705   -1.9465 0.8956 0.4806
H7 1.9992 0.8924 0.1705   -1.9487 -0.8908 0.4809
H8 1.7138 -0.0007 -1.3569   -1.1870 0.0018 1.8356
C9 1.5248 -0.0006 -0.2700   -1.3572 0.0018 0.7456
H10 -0.1993 2.1770 -0.1115   0.2228 -2.1771 0.0417
H11 -1.7404 1.2910 -0.3156   1.7484 -1.2925 -0.2602
H12 -0.5532 1.3249 -1.6474   1.0521 -1.3257 1.3824
C13 -0.6588 1.2745 -0.5490   0.7992 -1.2752 0.3083
H14 -1.0403 0.0003 1.6974   0.4398 -0.0008 -1.9417
O15 -0.0914 -0.0000 1.4742   -0.3872 0.0002 -1.4254
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.2016 2.1912 2.2057 1.5492 2.1847 2.1847 2.1926 1.5426 2.1912 2.2016 2.2057 1.5492 1.9763 1.4542
H2 2.2016 1.7893 1.7844 1.1066 3.7920 4.3576 3.8320 3.5117 3.7996 2.5806 3.1657 2.7931 2.4914 2.7548
H3 2.1912 1.7893 1.7917 1.1031 2.5618 3.7868 3.1547 2.7820 4.3538 3.7996 3.8399 3.5089 2.9525 2.6955
H4 2.2057 1.7844 1.7917 1.1046 3.1635 3.8392 2.6422 2.8236 3.8398 3.1655 2.6492 2.8234 3.6303 3.4225
C5 1.5492 1.1066 1.1031 1.1046 2.7800 3.5044 2.8121 2.5440 3.5089 2.7931 2.8235 2.5485 2.6106 2.4576
H6 2.1847 3.7920 2.5618 3.1635 2.7800 1.7864 1.7922 1.1029 3.7868 4.3576 3.8392 3.5044 3.5164 2.6203
H7 2.1847 4.3576 3.7868 3.8392 3.5044 1.7864 1.7922 1.1029 2.5618 3.7920 3.1633 2.7800 3.5165 2.6204
H8 2.1926 3.8320 3.1547 2.6422 2.8121 1.7922 1.7922 1.1033 3.1549 3.8320 2.6422 2.8122 4.1127 3.3577
C9 1.5426 3.5117 2.7820 2.8236 2.5440 1.1029 1.1029 1.1033 2.7820 3.5117 2.8236 2.5440 3.2328 2.3779
H10 2.1912 3.7996 4.3538 3.8398 3.5089 3.7868 2.5618 3.1549 2.7820 1.7893 1.7917 1.1031 2.9525 2.6955
H11 2.2016 2.5806 3.7996 3.1655 2.7931 4.3576 3.7920 3.8320 3.5117 1.7893 1.7845 1.1066 2.4916 2.7549
H12 2.2057 3.1657 3.8399 2.6492 2.8235 3.8392 3.1633 2.6422 2.8236 1.7917 1.7845 1.1046 3.6304 3.4225
C13 1.5492 2.7931 3.5089 2.8234 2.5485 3.5044 2.7800 2.8122 2.5440 1.1031 1.1066 1.1046 2.6106 2.4576
H14 1.9763 2.4914 2.9525 3.6303 2.6106 3.5164 3.5165 4.1127 3.2328 2.9525 2.4916 3.6304 2.6106 0.9749
O15 1.4542 2.7548 2.6955 3.4225 2.4576 2.6203 2.6204 3.3577 2.3779 2.6955 2.7549 3.4225 2.4576 0.9749
Maximum atom distance is 4.3576Å 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 110.735 C5 C1 C13 110.675
C5 C1 O15 109.781 C9 C1 C13 110.735
C9 C1 O15 104.984 C13 C1 O15 109.782
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.882 C1 C5 H3 110.276
C1 C5 H4 111.328 C1 C9 H6 110.235
C1 C9 H7 110.235 C1 C9 H8 110.834
C1 C13 H10 110.277 C1 C13 H11 110.884
C1 C13 H12 111.330 C1 O15 H14 107.245
H2 C5 H3 108.141 H2 C5 H4 107.604
H3 C5 H4 108.497 H6 C9 H7 108.158
H6 C9 H8 108.654 H7 C9 H8 108.656
H10 C13 H11 108.139 H10 C13 H12 108.494
H11 C13 H12 107.604

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