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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

TPSSh/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0015 0.0181 0.0000   0.0012 -0.0008 0.0181
O2 -0.4861 1.3715 0.0000   0.4145 -0.2540 1.3715
C3 1.5245 0.1464 0.0000   -1.2998 0.7967 0.1464
C4 -0.4861 -0.7102 1.2655   -0.2468 -1.3330 -0.7102
C5 -0.4861 -0.7102 -1.2655   1.0758 0.8249 -0.7102
H6 -1.4540 1.3617 0.0000   1.2397 -0.7598 1.3617
H7 1.9962 -0.8414 0.0000   -1.7020 1.0432 -0.8414
H8 1.8567 0.6945 -0.8871   -1.1195 1.7266 0.6945
H9 1.8567 0.6945 0.8871   -2.0466 0.2139 0.6945
H10 -0.0938 -1.7321 1.3127   -0.6060 -1.1682 -1.7321
H11 -0.0938 -1.7321 -1.3127   0.7659 1.0702 -1.7321
H12 -0.1602 -0.1689 2.1592   -0.9917 -1.9247 -0.1689
H13 -1.5817 -0.7722 1.2816   0.6788 -1.9193 -0.7722
H14 -0.1602 -0.1689 -2.1592   1.2650 1.7572 -0.1689
H15 -1.5817 -0.7722 -1.2816   2.0183 0.2661 -0.7722
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4376 1.5314 1.5384 1.5384 1.9787 2.1748 2.1673 2.1673 2.1897 2.1897 2.1731 2.1827 2.1731 2.1827
O2 1.4376 2.3545 2.4362 2.4362 0.9680 3.3255 2.5950 2.5950 3.3925 3.3925 2.6723 2.7273 2.6723 2.7273
C3 1.5314 2.3545 2.5255 2.5255 3.2170 1.0946 1.0944 1.0944 2.8054 2.8054 2.7568 3.4835 2.7568 3.4835
C4 1.5384 2.4362 2.5255 2.5310 2.6136 2.7894 3.4779 2.7577 1.0956 2.8009 1.0945 1.0974 3.4825 2.7734
C5 1.5384 2.4362 2.5255 2.5310 2.6136 2.7894 2.7577 3.4779 2.8009 1.0956 3.4825 2.7734 1.0945 1.0974
H6 1.9787 0.9680 3.2170 2.6136 2.6136 4.0936 3.4919 3.4919 3.6256 3.6256 2.9460 2.4925 2.9460 2.4925
H7 2.1748 3.3255 1.0946 2.7894 2.7894 4.0936 1.7791 1.7791 2.6238 2.6238 3.1249 3.8012 3.1249 3.8012
H8 2.1673 2.5950 1.0944 3.4779 2.7577 3.4919 1.7791 1.7742 3.8120 3.1422 3.7541 4.3217 2.5361 3.7589
H9 2.1673 2.5950 1.0944 2.7577 3.4779 3.4919 1.7791 1.7742 3.1422 3.8120 2.5361 3.7589 3.7541 4.3217
H10 2.1897 3.3925 2.8054 1.0956 2.8009 3.6256 2.6238 3.8120 3.1422 2.6254 1.7789 1.7710 3.8082 3.1410
H11 2.1897 3.3925 2.8054 2.8009 1.0956 3.6256 2.6238 3.1422 3.8120 2.6254 3.8082 3.1410 1.7789 1.7710
H12 2.1731 2.6723 2.7568 1.0945 3.4825 2.9460 3.1249 3.7541 2.5361 1.7789 3.8082 1.7762 4.3184 3.7715
H13 2.1827 2.7273 3.4835 1.0974 2.7734 2.4925 3.8012 4.3217 3.7589 1.7710 3.1410 1.7762 3.7715 2.5632
H14 2.1731 2.6723 2.7568 3.4825 1.0945 2.9460 3.1249 2.5361 3.7541 3.8082 1.7789 4.3184 3.7715 1.7762
H15 2.1827 2.7273 3.4835 2.7734 1.0974 2.4925 3.8012 3.7589 4.3217 3.1410 1.7710 3.7715 2.5632 1.7762
Maximum atom distance is 4.3217Å 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 138.984 C5 C1 C13 94.790
C5 C1 O15 28.057 C9 C1 C13 119.562
C9 C1 O15 166.915 C13 C1 O15 71.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.714 C1 C5 H3 34.556
C1 C5 H4 34.656 C1 C9 H6 30.991
C1 C9 H7 66.031 C1 C9 H8 65.839
C1 C13 H10 66.313 C1 C13 H11 44.169
C1 C13 H12 65.652 C1 O15 H14 65.652
H2 C5 H3 56.626 H2 C5 H4 58.704
H3 C5 H4 59.927 H6 C9 H7 96.468
H6 C9 H8 75.283 H7 C9 H8 60.091
H10 C13 H11 56.690 H10 C13 H12 60.201
H11 C13 H12 97.631

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