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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/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0053 -0.0000 0.0147   -0.0079 0.0000 0.0135
H2 1.7539 1.2764 -0.2115   1.7653 -1.2736 0.1077
H3 0.2107 2.1637 -0.0904   0.2269 -2.1634 -0.0514
H4 0.6520 1.3255 -1.6081   0.9331 -1.3237 -1.4647
C5 0.6904 1.2650 -0.5081   0.7726 -1.2637 -0.3757
H6 -1.9864 0.8885 0.0536   -1.9622 -0.8915 -0.3054
H7 -1.9846 -0.8928 0.0529   -1.9630 0.8898 -0.3053
H8 -1.6204 -0.0012 -1.4545   -1.3319 -0.0005 -1.7226
C9 -1.4884 -0.0014 -0.3613   -1.3990 -0.0006 -0.6236
H10 0.2153 -2.1633 -0.0904   0.2247 2.1637 -0.0496
H11 1.7566 -1.2726 -0.2119   1.7640 1.2754 0.1083
H12 0.6544 -1.3242 -1.6083   0.9314 1.3260 -1.4638
C13 0.6929 -1.2636 -0.5083   0.7712 1.2649 -0.3748
H14 0.9374 0.0008 1.7304   0.6103 -0.0002 1.8709
O15 0.0092 -0.0001 1.4520   -0.2526 -0.0006 1.4299
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1852 2.1771 2.1961 1.5355 2.1716 2.1717 2.1834 1.5301 2.1770 2.1852 2.1961 1.5355 1.9576 1.4374
H2 2.1852 1.7843 1.7797 1.1042 3.7697 4.3303 3.8162 3.4883 3.7701 2.5490 3.1501 2.7686 2.4627 2.7277
H3 2.1771 1.7843 1.7891 1.1010 2.5444 3.7659 3.1465 2.7656 4.3270 3.7701 3.8297 3.4862 2.9192 2.6649
H4 2.1961 1.7797 1.7891 1.1024 3.1486 3.8251 2.6358 2.8101 3.8296 3.1496 2.6497 2.8133 3.6031 3.3963
C5 1.5355 1.1042 1.1010 1.1024 2.7609 3.4823 2.7998 2.5244 3.4862 2.7684 2.8135 2.5286 2.5827 2.4303
H6 2.1716 3.7697 2.5444 3.1486 2.7609 1.7813 1.7888 1.1010 3.7659 4.3303 3.8252 3.4823 3.4854 2.5938
H7 2.1717 4.3303 3.7659 3.8251 3.4823 1.7813 1.7888 1.1010 2.5445 3.7697 3.1480 2.7607 3.4857 2.5941
H8 2.1834 3.8162 3.1465 2.6358 2.7998 1.7888 1.7888 1.1011 3.1473 3.8164 2.6361 2.8001 4.0848 3.3322
C9 1.5301 3.4883 2.7656 2.8101 2.5244 1.1010 1.1010 1.1011 2.7658 3.4883 2.8100 2.5245 3.2031 2.3518
H10 2.1770 3.7701 4.3270 3.8296 3.4862 3.7659 2.5445 3.1473 2.7658 1.7843 1.7891 1.1010 2.9189 2.6647
H11 2.1852 2.5490 3.7701 3.1496 2.7684 4.3303 3.7697 3.8164 3.4883 1.7843 1.7797 1.1042 2.4628 2.7279
H12 2.1961 3.1501 3.8297 2.6497 2.8135 3.8252 3.1480 2.6361 2.8100 1.7891 1.7797 1.1024 3.6031 3.3963
C13 1.5355 2.7686 3.4862 2.8133 2.5286 3.4823 2.7607 2.8001 2.5245 1.1010 1.1042 1.1024 2.5826 2.4303
H14 1.9576 2.4627 2.9192 3.6031 2.5827 3.4854 3.4857 4.0848 3.2031 2.9189 2.4628 3.6031 2.5826 0.9690
O15 1.4374 2.7277 2.6649 3.3963 2.4303 2.5938 2.5941 3.3322 2.3518 2.6647 2.7279 3.3963 2.4303 0.9690
Maximum atom distance is 4.3303Å 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 110.871 C5 C1 C13 110.853
C5 C1 O15 109.631 C9 C1 C13 110.874
C9 C1 O15 104.805 C13 C1 O15 109.631
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.695 C1 C5 H3 110.238
C1 C5 H4 111.667 C1 C9 H6 110.186
C1 C9 H7 110.189 C1 C9 H8 111.113
C1 C13 H10 110.237 C1 C13 H11 110.696
C1 C13 H12 111.670 C1 O15 H14 107.272
H2 C5 H3 108.019 H2 C5 H4 107.521
H3 C5 H4 108.579 H6 C9 H7 107.985
H6 C9 H8 108.644 H7 C9 H8 108.645
H10 C13 H11 108.018 H10 C13 H12 108.578
H11 C13 H12 107.520

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