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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0057 -0.0000 0.0142   -0.0087 0.0000 0.0126
H2 1.7428 1.2724 -0.2226   1.7498 -1.2713 0.1669
H3 0.2026 2.1540 -0.1015   0.2214 -2.1539 -0.0548
H4 0.6358 1.3063 -1.6073   0.9754 -1.3054 -1.4279
C5 0.6826 1.2580 -0.5118   0.7795 -1.2574 -0.3490
H6 -1.9774 0.8861 0.0656   -1.9427 -0.8873 -0.3722
H7 -1.9757 -0.8901 0.0650   -1.9419 0.8890 -0.3720
H8 -1.6172 -0.0011 -1.4362   -1.2607 0.0007 -1.7575
C9 -1.4843 -0.0014 -0.3477   -1.3711 0.0007 -0.6664
H10 0.2071 -2.1536 -0.1014   0.2230 2.1538 -0.0528
H11 1.7454 -1.2687 -0.2232   1.7509 1.2698 0.1674
H12 0.6379 -1.3052 -1.6075   0.9758 1.3061 -1.4270
C13 0.6851 -1.2566 -0.5120   0.7803 1.2571 -0.3481
H14 0.9430 0.0007 1.7303   0.5383 -0.0008 1.8956
O15 0.0237 -0.0001 1.4478   -0.2961 -0.0004 1.4174
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1754 2.1672 2.1789 1.5274 2.1623 2.1623 2.1681 1.5223 2.1672 2.1754 2.1789 1.5274 1.9608 1.4339
H2 2.1754 1.7788 1.7732 1.0990 3.7513 4.3112 3.7927 3.4717 3.7564 2.5411 3.1277 2.7565 2.4638 2.7138
H3 2.1672 1.7788 1.7815 1.0962 2.5275 3.7470 3.1206 2.7481 4.3077 3.7564 3.7978 3.4689 2.9223 2.6594
H4 2.1789 1.7732 1.7815 1.0976 3.1312 3.8001 2.6105 2.7914 3.7978 3.1270 2.6115 2.7876 3.5970 3.3787
C5 1.5274 1.0990 1.0962 1.0976 2.7473 3.4661 2.7801 2.5117 3.4689 2.7562 2.7879 2.5145 2.5836 2.4201
H6 2.1623 3.7513 2.5275 3.1312 2.7473 1.7762 1.7812 1.0962 3.7470 4.3112 3.8001 3.4661 3.4762 2.5885
H7 2.1623 4.3112 3.7470 3.8001 3.4661 1.7762 1.7812 1.0962 2.5276 3.7514 3.1305 2.7471 3.4764 2.5888
H8 2.1681 3.7927 3.1206 2.6105 2.7801 1.7812 1.7812 1.0966 3.1214 3.7928 2.6106 2.7805 4.0720 3.3182
C9 1.5223 3.4717 2.7481 2.7914 2.5117 1.0962 1.0962 1.0966 2.7484 3.4717 2.7912 2.5117 3.1953 2.3448
H10 2.1672 3.7564 4.3077 3.7978 3.4689 3.7470 2.5276 3.1214 2.7484 1.7788 1.7815 1.0962 2.9219 2.6592
H11 2.1754 2.5411 3.7564 3.1270 2.7562 4.3112 3.7514 3.7928 3.4717 1.7788 1.7732 1.0990 2.4640 2.7140
H12 2.1789 3.1277 3.7978 2.6115 2.7879 3.8001 3.1305 2.6106 2.7912 1.7815 1.7732 1.0976 3.5971 3.3786
C13 1.5274 2.7565 3.4689 2.7876 2.5145 3.4661 2.7471 2.7805 2.5117 1.0962 1.0990 1.0976 2.5836 2.4201
H14 1.9608 2.4638 2.9223 3.5970 2.5836 3.4762 3.4764 4.0720 3.1953 2.9219 2.4640 3.5971 2.5836 0.9617
O15 1.4339 2.7138 2.6594 3.3787 2.4201 2.5885 2.5888 3.3182 2.3448 2.6592 2.7140 3.3786 2.4201 0.9617
Maximum atom distance is 4.3112Å 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 110.892 C5 C1 C13 110.798
C5 C1 O15 109.579 C9 C1 C13 110.895
C9 C1 O15 104.931 C13 C1 O15 109.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.788 C1 C5 H3 110.302
C1 C5 H4 111.149 C1 C9 H6 110.276
C1 C9 H7 110.279 C1 C9 H8 110.715
C1 C13 H10 110.303 C1 C13 H11 110.788
C1 C13 H12 111.152 C1 O15 H14 108.257
H2 C5 H3 108.252 H2 C5 H4 107.653
H3 C5 H4 108.595 H6 C9 H7 108.230
H6 C9 H8 108.638 H7 C9 H8 108.638
H10 C13 H11 108.251 H10 C13 H12 108.593
H11 C13 H12 107.652

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