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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

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0054 0.0000 0.0167   -0.0081 -0.0000 0.0156
H2 1.7463 1.2750 -0.2157   1.7578 -1.2750 0.0806
H3 0.2088 2.1553 -0.0968   0.2222 -2.1553 -0.0603
H4 0.6476 1.3166 -1.6027   0.9077 -1.3165 -1.4712
C5 0.6879 1.2610 -0.5087   0.7636 -1.2609 -0.3859
H6 -1.9789 0.8863 0.0554   -1.9600 -0.8864 -0.2778
H7 -1.9788 -0.8864 0.0554   -1.9600 0.8864 -0.2778
H8 -1.6152 -0.0001 -1.4435   -1.3498 0.0000 -1.6943
C9 -1.4850 -0.0000 -0.3562   -1.4041 0.0000 -0.6006
H10 0.2090 -2.1553 -0.0968   0.2222 2.1553 -0.0603
H11 1.7464 -1.2749 -0.2157   1.7578 1.2750 0.0807
H12 0.6477 -1.3165 -1.6027   0.9077 1.3165 -1.4712
C13 0.6880 -1.2609 -0.5087   0.7636 1.2609 -0.3859
H14 0.9433 0.0000 1.7209   0.6409 -0.0000 1.8549
O15 0.0138 -0.0000 1.4480   -0.2296 -0.0000 1.4297
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1790 2.1689 2.1869 1.5319 2.1637 2.1637 2.1734 1.5259 2.1689 2.1790 2.1869 1.5319 1.9505 1.4314
H2 2.1790 1.7757 1.7699 1.0983 3.7552 4.3153 3.7991 3.4767 3.7610 2.5499 3.1379 2.7635 2.4538 2.7194
H3 2.1689 1.7757 1.7787 1.0950 2.5337 3.7498 3.1283 2.7536 4.3106 3.7610 3.8097 3.4742 2.9136 2.6589
H4 2.1869 1.7699 1.7787 1.0962 3.1357 3.8080 2.6228 2.7992 3.8098 3.1380 2.6331 2.8003 3.5871 3.3825
C5 1.5319 1.0983 1.0950 1.0962 2.7514 3.4700 2.7872 2.5170 3.4742 2.7635 2.8003 2.5219 2.5742 2.4234
H6 2.1637 3.7552 2.5337 3.1357 2.7514 1.7728 1.7790 1.0950 3.7498 4.3153 3.8080 3.4700 3.4783 2.5876
H7 2.1637 4.3153 3.7498 3.8080 3.4700 1.7728 1.7790 1.0950 2.5337 3.7552 3.1358 2.7514 3.4783 2.5876
H8 2.1734 3.7991 3.1283 2.6228 2.7872 1.7790 1.7790 1.0951 3.1283 3.7991 2.6228 2.7872 4.0694 3.3188
C9 1.5259 3.4767 2.7536 2.7992 2.5170 1.0950 1.0950 1.0951 2.7536 3.4767 2.7992 2.5170 3.1955 2.3456
H10 2.1689 3.7610 4.3106 3.8098 3.4742 3.7498 2.5337 3.1283 2.7536 1.7757 1.7787 1.0950 2.9136 2.6589
H11 2.1790 2.5499 3.7610 3.1380 2.7635 4.3153 3.7552 3.7991 3.4767 1.7757 1.7699 1.0983 2.4538 2.7194
H12 2.1869 3.1379 3.8097 2.6331 2.8003 3.8080 3.1358 2.6228 2.7992 1.7787 1.7699 1.0962 3.5871 3.3825
C13 1.5319 2.7635 3.4742 2.8003 2.5219 3.4700 2.7514 2.7872 2.5170 1.0950 1.0983 1.0962 2.5742 2.4234
H14 1.9505 2.4538 2.9136 3.5871 2.5742 3.4783 3.4783 4.0694 3.1955 2.9136 2.4538 3.5871 2.5742 0.9687
O15 1.4314 2.7194 2.6589 3.3825 2.4234 2.5876 2.5876 3.3188 2.3456 2.6589 2.7194 3.3825 2.4234 0.9687
Maximum atom distance is 4.3153Å 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 110.796 C5 C1 C13 110.796
C5 C1 O15 109.687 C9 C1 C13 110.796
C9 C1 O15 104.916 C13 C1 O15 109.687
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.805 C1 C5 H3 110.199
C1 C5 H4 111.558 C1 C9 H6 110.207
C1 C9 H7 110.207 C1 C9 H8 110.972
C1 C13 H10 110.199 C1 C13 H11 110.805
C1 C13 H12 111.558 C1 O15 H14 107.133
H2 C5 H3 108.108 H2 C5 H4 107.516
H3 C5 H4 108.536 H6 C9 H7 108.096
H6 C9 H8 108.643 H7 C9 H8 108.643
H10 C13 H11 108.108 H10 C13 H12 108.536
H11 C13 H12 107.516

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