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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

B3LYP/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0051 -0.0000 -0.0049   -0.0037 0.0000 -0.0060
H2 1.7591 1.2896 -0.1853   1.7514 -1.2882 0.2549
H3 0.2133 2.1661 -0.0994   0.2330 -2.1659 -0.0440
H4 0.6895 1.3343 -1.6008   1.0647 -1.3332 -1.3810
C5 0.7069 1.2751 -0.5048   0.8107 -1.2744 -0.3147
H6 -1.9892 0.8832 0.0233   -1.9325 -0.8847 -0.4690
H7 -1.9861 -0.8907 0.0175   -1.9296 0.8891 -0.4735
H8 -1.6121 0.0018 -1.4810   -1.1963 -0.0025 -1.8333
C9 -1.4920 -0.0016 -0.3905   -1.3493 0.0005 -0.7470
H10 0.2211 -2.1654 -0.0955   0.2361 2.1656 -0.0376
H11 1.7633 -1.2833 -0.1900   1.7545 1.2847 0.2517
H12 0.6878 -1.3353 -1.6008   1.0608 1.3364 -1.3811
C13 0.7097 -1.2735 -0.5050   0.8114 1.2742 -0.3139
H14 0.8996 0.0007 1.8205   0.4220 -0.0006 1.9863
O15 -0.0203 -0.0001 1.4778   -0.3848 -0.0004 1.4270
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1927 2.1791 2.1931 1.5437 2.1719 2.1721 2.1820 1.5361 2.1790 2.1928 2.1931 1.5436 2.0374 1.4828
H2 2.1927 1.7791 1.7748 1.0998 3.7760 4.3383 3.8344 3.5042 3.7829 2.5729 3.1688 2.7880 2.5344 2.7561
H3 2.1791 1.7791 1.7813 1.0962 2.5517 3.7675 3.1504 2.7733 4.3315 3.7827 3.8391 3.4988 2.9743 2.6898
H4 2.1931 1.7748 1.7813 1.0978 3.1649 3.8377 2.6622 2.8299 3.8384 3.1615 2.6696 2.8288 3.6781 3.4297
C5 1.5437 1.0998 1.0962 1.0978 2.7751 3.4951 2.8200 2.5452 3.4987 2.7858 2.8312 2.5487 2.6587 2.4670
H6 2.1719 3.7760 2.5517 3.1649 2.7751 1.7739 1.7838 1.0959 3.7674 4.3382 3.8373 3.4948 3.5148 2.6024
H7 2.1721 4.3383 3.7675 3.8377 3.4951 1.7739 1.7838 1.0959 2.5514 3.7756 3.1569 2.7725 3.5175 2.6057
H8 2.1820 3.8344 3.1504 2.6622 2.8200 1.7838 1.7838 1.0971 3.1586 3.8355 2.6630 2.8230 4.1483 3.3598
C9 1.5361 3.5042 2.7733 2.8299 2.5452 1.0959 1.0959 1.0971 2.7756 3.5043 2.8276 2.5453 3.2571 2.3783
H10 2.1790 3.7829 4.3315 3.8384 3.4987 3.7674 2.5514 3.1586 2.7756 1.7791 1.7812 1.0962 2.9704 2.6874
H11 2.1928 2.5729 3.7827 3.1615 2.7858 4.3382 3.7756 3.8355 3.5043 1.7791 1.7748 1.0998 2.5370 2.7585
H12 2.1931 3.1688 3.8391 2.6696 2.8312 3.8373 3.1569 2.6630 2.8276 1.7812 1.7748 1.0978 3.6790 3.4296
C13 1.5436 2.7880 3.4988 2.8288 2.5487 3.4948 2.7725 2.8230 2.5453 1.0962 1.0998 1.0978 2.6585 2.4670
H14 2.0374 2.5344 2.9743 3.6781 2.6587 3.5148 3.5175 4.1483 3.2571 2.9704 2.5370 3.6790 2.6585 0.9817
O15 1.4828 2.7561 2.6898 3.4297 2.4670 2.6024 2.6057 3.3598 2.3783 2.6874 2.7585 3.4296 2.4670 0.9817
Maximum atom distance is 4.3383Å 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 111.471 C5 C1 C13 111.286
C5 C1 O15 109.185 C9 C1 C13 111.475
C9 C1 O15 103.948 C13 C1 O15 109.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.982 C1 C5 H3 110.114
C1 C5 H4 111.132 C1 C9 H6 110.092
C1 C9 H7 110.104 C1 C9 H8 110.819
C1 C13 H10 110.110 C1 C13 H11 110.987
C1 C13 H12 111.135 C1 O15 H14 109.840
H2 C5 H3 108.224 H2 C5 H4 107.729
H3 C5 H4 108.559 H6 C9 H7 108.055
H6 C9 H8 108.853 H7 C9 H8 108.855
H10 C13 H11 108.223 H10 C13 H12 108.556
H11 C13 H12 107.730

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