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Geometry for C4H10O (Ethanol, 1,1-dimethyl-) 1A' CS

1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.0159 0.0000   0.0077 0.0000 0.0139
O2 -0.4841 1.3628 0.0000   0.2281 0.0000 1.4281
C3 1.5167 0.1452 0.0000   1.4008 0.0000 -0.5993
C4 -0.4841 -0.7038 1.2578   -0.7622 1.2578 -0.3857
C5 -0.4841 -0.7038 -1.2578   -0.7622 -1.2578 -0.3857
H6 -1.4475 1.3403 0.0000   -0.6283 0.0000 1.8700
H7 1.9912 -0.8408 0.0000   1.3448 0.0000 -1.6922
H8 1.8489 0.6939 -0.8863   1.9553 -0.8863 -0.2770
H9 1.8489 0.6939 0.8863   1.9553 0.8863 -0.2770
H10 -0.0888 -1.7239 1.3084   -0.9040 1.3084 -1.4705
H11 -0.0888 -1.7239 -1.3084   -0.9040 -1.3084 -1.4705
H12 -0.1623 -0.1608 2.1515   -0.2195 2.1515 -0.0634
H13 -1.5790 -0.7709 1.2727   -1.7553 1.2727 0.0800
H14 -0.1623 -0.1608 -2.1515   -0.2195 -2.1515 -0.0634
H15 -1.5790 -0.7709 -1.2727   -1.7553 -1.2727 0.0800
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4313 1.5221 1.5279 1.5279 1.9620 2.1676 2.1594 2.1594 2.1787 2.1787 2.1649 2.1754 2.1649 2.1754
O2 1.4313 2.3422 2.4193 2.4193 0.9637 3.3141 2.5838 2.5838 3.3758 3.3758 2.6560 2.7150 2.6560 2.7150
C3 1.5221 2.3422 2.5112 2.5112 3.1961 1.0943 1.0940 1.0940 2.7898 2.7898 2.7462 3.4702 2.7462 3.4702
C4 1.5279 2.4193 2.5112 2.5155 2.5862 2.7799 3.4631 2.7449 1.0952 2.7896 1.0942 1.0970 3.4672 2.7580
C5 1.5279 2.4193 2.5112 2.5155 2.5862 2.7799 2.7449 3.4631 2.7896 1.0952 3.4672 2.7580 1.0942 1.0970
H6 1.9620 0.9637 3.1961 2.5862 2.5862 4.0721 3.4742 3.4742 3.5982 3.5982 2.9213 2.4686 2.9213 2.4686
H7 2.1676 3.3141 1.0943 2.7799 2.7799 4.0721 1.7779 1.7779 2.6112 2.6112 3.1192 3.7909 3.1192 3.7909
H8 2.1594 2.5838 1.0940 3.4631 2.7449 3.4742 1.7779 1.7726 3.7970 3.1271 3.7422 4.3078 2.5251 3.7477
H9 2.1594 2.5838 1.0940 2.7449 3.4631 3.4742 1.7779 1.7726 3.1271 3.7970 2.5251 3.7477 3.7422 4.3078
H10 2.1787 3.3758 2.7898 1.0952 2.7896 3.5982 2.6112 3.7970 3.1271 2.6167 1.7775 1.7692 3.7973 3.1290
H11 2.1787 3.3758 2.7898 2.7896 1.0952 3.5982 2.6112 3.1271 3.7970 2.6167 3.7973 3.1290 1.7775 1.7692
H12 2.1649 2.6560 2.7462 1.0942 3.4672 2.9213 3.1192 3.7422 2.5251 1.7775 3.7973 1.7752 4.3031 3.7556
H13 2.1754 2.7150 3.4702 1.0970 2.7580 2.4686 3.7909 4.3078 3.7477 1.7692 3.1290 1.7752 3.7556 2.5454
H14 2.1649 2.6560 2.7462 3.4672 1.0942 2.9213 3.1192 2.5251 3.7422 3.7973 1.7775 4.3031 3.7556 1.7752
H15 2.1754 2.7150 3.4702 2.7580 1.0970 2.4686 3.7909 3.7477 4.3078 3.1290 1.7692 3.7556 2.5454 1.7752
Maximum atom distance is 4.3078Å between atoms H8 and H13.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 139.209 C5 C1 C13 94.656
C5 C1 O15 28.110 C9 C1 C13 119.662
C9 C1 O15 167.195 C13 C1 O15 71.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.864 C1 C5 H3 34.503
C1 C5 H4 34.593 C1 C9 H6 30.836
C1 C9 H7 65.980 C1 C9 H8 65.768
C1 C13 H10 66.123 C1 C13 H11 44.100
C1 C13 H12 65.547 C1 O15 H14 65.547
H2 C5 H3 56.688 H2 C5 H4 58.675
H3 C5 H4 59.943 H6 C9 H7 96.280
H6 C9 H8 75.220 H7 C9 H8 60.099
H10 C13 H11 56.732 H10 C13 H12 60.199
H11 C13 H12 97.642

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