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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/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0052 -0.0000 0.0213   -0.0079 -0.0000 0.0205
H2 1.7309 1.2751 -0.2327   1.7463 1.2754 -0.0033
H3 0.2080 2.1461 -0.1037   0.2195 2.1461 -0.0755
H4 0.6268 1.3083 -1.5972   0.8310 1.3085 -1.5011
C5 0.6799 1.2594 -0.5137   0.7414 1.2595 -0.4199
H6 -1.9729 0.8783 0.0764   -1.9660 0.8780 -0.1834
H7 -1.9727 -0.8787 0.0764   -1.9656 -0.8790 -0.1834
H8 -1.6284 -0.0002 -1.4126   -1.4287 -0.0003 -1.6142
C9 -1.4882 -0.0002 -0.3360   -1.4312 -0.0003 -0.5285
H10 0.2085 -2.1461 -0.1036   0.2206 -2.1460 -0.0754
H11 1.7312 -1.2748 -0.2327   1.7469 -1.2745 -0.0033
H12 0.6271 -1.3082 -1.5972   0.8316 -1.3081 -1.5010
C13 0.6802 -1.2593 -0.5137   0.7420 -1.2592 -0.4199
H14 0.9339 0.0001 1.7198   0.7000 0.0002 1.8275
O15 0.0384 0.0000 1.4324   -0.1501 -0.0000 1.4250
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1690 2.1603 2.1751 1.5303 2.1556 2.1556 2.1658 1.5254 2.1603 2.1690 2.1751 1.5303 1.9408 1.4117
H2 2.1690 1.7591 1.7556 1.0880 3.7378 4.2955 3.7819 3.4640 3.7469 2.5499 3.1232 2.7579 2.4643 2.6950
H3 2.1603 1.7591 1.7629 1.0849 2.5291 3.7333 3.1131 2.7454 4.2922 3.7469 3.7867 3.4623 2.9082 2.6446
H4 2.1751 1.7556 1.7629 1.0860 3.1217 3.7871 2.6138 2.7886 3.7867 3.1231 2.6166 2.7874 3.5789 3.3521
C5 1.5303 1.0880 1.0849 1.0860 2.7443 3.4578 2.7790 2.5137 3.4623 2.7579 2.7874 2.5187 2.5766 2.4052
H6 2.1556 3.7378 2.5291 3.1217 2.7443 1.7570 1.7628 1.0848 3.7333 4.2955 3.7871 3.4578 3.4528 2.5798
H7 2.1556 4.2955 3.7333 3.7871 3.4578 1.7570 1.7628 1.0848 2.5291 3.7378 3.1216 2.7443 3.4528 2.5798
H8 2.1658 3.7819 3.1131 2.6138 2.7790 1.7628 1.7628 1.0857 3.1132 3.7819 2.6138 2.7790 4.0468 3.2972
C9 1.5254 3.4640 2.7454 2.7886 2.5137 1.0848 1.0848 1.0857 2.7454 3.4640 2.7886 2.5137 3.1769 2.3361
H10 2.1603 3.7469 4.2922 3.7867 3.4623 3.7333 2.5291 3.1132 2.7454 1.7591 1.7629 1.0849 2.9081 2.6446
H11 2.1690 2.5499 3.7469 3.1231 2.7579 4.2955 3.7378 3.7819 3.4640 1.7591 1.7556 1.0880 2.4644 2.6950
H12 2.1751 3.1232 3.7867 2.6166 2.7874 3.7871 3.1216 2.6138 2.7886 1.7629 1.7556 1.0860 3.5789 3.3521
C13 1.5303 2.7579 3.4623 2.7874 2.5187 3.4578 2.7443 2.7790 2.5137 1.0849 1.0880 1.0860 2.5766 2.4052
H14 1.9408 2.4643 2.9082 3.5789 2.5766 3.4528 3.4528 4.0468 3.1769 2.9081 2.4644 3.5789 2.5766 0.9406
O15 1.4117 2.6950 2.6446 3.3521 2.4052 2.5798 2.5798 3.2972 2.3361 2.6446 2.6950 3.3521 2.4052 0.9406
Maximum atom distance is 4.2955Å 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 110.697 C5 C1 C13 110.764
C5 C1 O15 109.612 C9 C1 C13 110.698
C9 C1 O15 105.313 C13 C1 O15 109.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.735 C1 C5 H3 110.228
C1 C5 H4 111.347 C1 C9 H6 110.201
C1 C9 H7 110.201 C1 C9 H8 110.965
C1 C13 H10 110.228 C1 C13 H11 110.735
C1 C13 H12 111.347 C1 O15 H14 109.556
H2 C5 H3 108.108 H2 C5 H4 107.715
H3 C5 H4 108.601 H6 C9 H7 108.166
H6 C9 H8 108.619 H7 C9 H8 108.619
H10 C13 H11 108.108 H10 C13 H12 108.601
H11 C13 H12 107.715

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