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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

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0060 -0.0000 0.0149   -0.0085 0.0000 0.0136
H2 1.7377 1.2691 -0.2241   1.7504 -1.2690 0.0768
H3 0.2063 2.1470 -0.0901   0.2187 -2.1470 -0.0534
H4 0.6318 1.3179 -1.6003   0.8966 -1.3179 -1.4684
C5 0.6811 1.2585 -0.5102   0.7585 -1.2584 -0.3860
H6 -1.9723 0.8797 0.0673   -1.9547 -0.8798 -0.2715
H7 -1.9687 -0.8880 0.0657   -1.9509 0.8879 -0.2724
H8 -1.6199 -0.0021 -1.4319   -1.3507 0.0021 -1.6881
C9 -1.4830 -0.0028 -0.3488   -1.4014 0.0027 -0.5976
H10 0.2175 -2.1461 -0.0870   0.2291 2.1461 -0.0484
H11 1.7436 -1.2601 -0.2281   1.7568 1.2602 0.0739
H12 0.6332 -1.3175 -1.6002   0.8978 1.3176 -1.4681
C13 0.6860 -1.2558 -0.5104   0.7632 1.2558 -0.3854
H14 0.9427 0.0017 1.7134   0.6353 -0.0017 1.8496
O15 0.0225 -0.0001 1.4428   -0.2249 0.0001 1.4253
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1698 2.1600 2.1801 1.5270 2.1548 2.1548 2.1674 1.5211 2.1600 2.1698 2.1801 1.5270 1.9455 1.4281
H2 2.1698 1.7703 1.7661 1.0946 3.7417 4.2982 3.7878 3.4649 3.7407 2.5292 3.1311 2.7500 2.4479 2.7076
H3 2.1600 1.7703 1.7745 1.0915 2.5253 3.7371 3.1231 2.7463 4.2931 3.7404 3.8033 3.4620 2.8978 2.6445
H4 2.1801 1.7661 1.7745 1.0928 3.1232 3.7953 2.6155 2.7898 3.8028 3.1249 2.6355 2.7955 3.5791 3.3717
C5 1.5270 1.0946 1.0915 1.0928 2.7419 3.4584 2.7808 2.5100 3.4619 2.7480 2.7975 2.5142 2.5676 2.4149
H6 2.1548 3.7417 2.5253 3.1232 2.7419 1.7677 1.7746 1.0915 3.7382 4.2982 3.7943 3.4584 3.4609 2.5778
H7 2.1548 4.2982 3.7371 3.7953 3.4584 1.7677 1.7746 1.0915 2.5270 3.7425 3.1192 2.7413 3.4616 2.5786
H8 2.1674 3.7878 3.1231 2.6155 2.7808 1.7746 1.7746 1.0917 3.1275 3.7874 2.6143 2.7817 4.0570 3.3107
C9 1.5211 3.4649 2.7463 2.7898 2.5100 1.0915 1.0915 1.0917 2.7484 3.4650 2.7880 2.5101 3.1838 2.3401
H10 2.1600 3.7407 4.2931 3.8028 3.4619 3.7382 2.5270 3.1275 2.7484 1.7703 1.7746 1.0915 2.8949 2.6426
H11 2.1698 2.5292 3.7404 3.1249 2.7480 4.2982 3.7425 3.7874 3.4650 1.7703 1.7660 1.0946 2.4502 2.7095
H12 2.1801 3.1311 3.8033 2.6355 2.7975 3.7943 3.1192 2.6143 2.7880 1.7746 1.7660 1.0928 3.5800 3.3716
C13 1.5270 2.7500 3.4620 2.7955 2.5142 3.4584 2.7413 2.7817 2.5101 1.0915 1.0946 1.0928 2.5676 2.4149
H14 1.9455 2.4479 2.8978 3.5791 2.5676 3.4609 3.4616 4.0570 3.1838 2.8949 2.4502 3.5800 2.5676 0.9592
O15 1.4281 2.7076 2.6445 3.3717 2.4149 2.5778 2.5786 3.3107 2.3401 2.6426 2.7095 3.3716 2.4149 0.9592
Maximum atom distance is 4.2982Å 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 110.869 C5 C1 C13 110.824
C5 C1 O15 109.565 C9 C1 C13 110.874
C9 C1 O15 104.977 C13 C1 O15 109.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.638 C1 C5 H3 110.044
C1 C5 H4 111.567 C1 C9 H6 110.042
C1 C9 H7 110.046 C1 C9 H8 111.034
C1 C13 H10 110.046 C1 C13 H11 110.635
C1 C13 H12 111.570 C1 O15 H14 107.536
H2 C5 H3 108.144 H2 C5 H4 107.681
H3 C5 H4 108.662 H6 C9 H7 108.146
H6 C9 H8 108.753 H7 C9 H8 108.753
H10 C13 H11 108.143 H10 C13 H12 108.664
H11 C13 H12 107.678

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