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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0057 -0.0000 0.0116   -0.0076 0.0000 0.0104
H2 1.7448 1.2835 -0.2171   1.7571 -1.2821 0.0880
H3 0.2048 2.1599 -0.1051   0.2217 -2.1597 -0.0682
H4 0.6485 1.3166 -1.6061   0.9178 -1.3157 -1.4697
C5 0.6881 1.2664 -0.5122   0.7674 -1.2658 -0.3855
H6 -1.9853 0.8828 0.0577   -1.9646 -0.8844 -0.2868
H7 -1.9822 -0.8898 0.0569   -1.9629 0.8882 -0.2870
H8 -1.6240 -0.0022 -1.4415   -1.3501 0.0012 -1.7008
C9 -1.4917 -0.0025 -0.3548   -1.4078 0.0013 -0.6076
H10 0.2124 -2.1592 -0.1054   0.2257 2.1594 -0.0669
H11 1.7493 -1.2773 -0.2177   1.7595 1.2788 0.0883
H12 0.6528 -1.3142 -1.6064   0.9198 1.3150 -1.4691
C13 0.6924 -1.2640 -0.5126   0.7696 1.2646 -0.3849
H14 0.9384 0.0013 1.7507   0.6213 -0.0009 1.8867
O15 0.0177 -0.0002 1.4552   -0.2344 -0.0001 1.4364
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1827 2.1733 2.1859 1.5361 2.1680 2.1681 2.1750 1.5305 2.1733 2.1827 2.1859 1.5361 1.9788 1.4438
H2 2.1827 1.7755 1.7698 1.0973 3.7616 4.3231 3.8081 3.4853 3.7700 2.5609 3.1417 2.7721 2.4833 2.7254
H3 2.1733 1.7755 1.7779 1.0943 2.5404 3.7563 3.1313 2.7597 4.3191 3.7700 3.8110 3.4823 2.9397 2.6713
H4 2.1859 1.7698 1.7779 1.0957 3.1453 3.8150 2.6326 2.8082 3.8109 3.1412 2.6307 2.8030 3.6169 3.3917
C5 1.5361 1.0973 1.0943 1.0957 2.7602 3.4790 2.7962 2.5271 3.4823 2.7720 2.8032 2.5304 2.6046 2.4341
H6 2.1680 3.7616 2.5404 3.1453 2.7602 1.7726 1.7780 1.0943 3.7564 4.3231 3.8151 3.4790 3.4916 2.5971
H7 2.1681 4.3231 3.7563 3.8150 3.4790 1.7726 1.7780 1.0943 2.5405 3.7616 3.1448 2.7600 3.4919 2.5974
H8 2.1750 3.8081 3.1313 2.6326 2.7962 1.7780 1.7780 1.0947 3.1322 3.8083 2.6330 2.7966 4.0934 3.3296
C9 1.5305 3.4853 2.7597 2.8082 2.5271 1.0943 1.0943 1.0947 2.7600 3.4854 2.8081 2.5271 3.2153 2.3568
H10 2.1733 3.7700 4.3191 3.8109 3.4823 3.7564 2.5405 3.1322 2.7600 1.7754 1.7779 1.0943 2.9394 2.6711
H11 2.1827 2.5609 3.7700 3.1412 2.7720 4.3231 3.7616 3.8083 3.4854 1.7754 1.7698 1.0973 2.4833 2.7255
H12 2.1859 3.1417 3.8110 2.6307 2.8032 3.8151 3.1448 2.6330 2.8081 1.7779 1.7698 1.0957 3.6169 3.3916
C13 1.5361 2.7721 3.4823 2.8030 2.5304 3.4790 2.7600 2.7966 2.5271 1.0943 1.0973 1.0957 2.6045 2.4340
H14 1.9788 2.4833 2.9397 3.6169 2.6046 3.4916 3.4919 4.0934 3.2153 2.9394 2.4833 3.6169 2.6045 0.9670
O15 1.4438 2.7254 2.6713 3.3917 2.4341 2.5971 2.5974 3.3296 2.3568 2.6711 2.7255 3.3916 2.4340 0.9670
Maximum atom distance is 4.3231Å 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 110.987 C5 C1 C13 110.903
C5 C1 O15 109.497 C9 C1 C13 110.992
C9 C1 O15 104.779 C13 C1 O15 109.496
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.858 C1 C5 H3 110.293
C1 C5 H4 111.215 C1 C9 H6 110.268
C1 C9 H7 110.272 C1 C9 H8 110.796
C1 C13 H10 110.295 C1 C13 H11 110.858
C1 C13 H12 111.219 C1 O15 H14 108.718
H2 C5 H3 108.211 H2 C5 H4 107.608
H3 C5 H4 108.549 H6 C9 H7 108.181
H6 C9 H8 108.627 H7 C9 H8 108.628
H10 C13 H11 108.208 H10 C13 H12 108.547
H11 C13 H12 107.607

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