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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

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0051 0.0226 0.0000   0.0045 -0.0025 0.0226
O2 -0.4826 1.3926 0.0000   0.4235 -0.2314 1.3926
C3 1.5186 0.1351 0.0000   -1.3326 0.7281 0.1351
C4 -0.4826 -0.7178 1.2597   -0.1805 -1.3369 -0.7178
C5 -0.4826 -0.7178 -1.2597   1.0275 0.8741 -0.7178
H6 -1.4639 1.3887 0.0000   1.2847 -0.7019 1.3887
H7 1.9783 -0.8581 0.0000   -1.7361 0.9485 -0.8581
H8 1.8427 0.6855 -0.8879   -1.1914 1.6627 0.6855
H9 1.8427 0.6855 0.8879   -2.0428 0.1043 0.6855
H10 -0.0778 -1.7343 1.2979   -0.5540 -1.1763 -1.7343
H11 -0.0778 -1.7343 -1.2979   0.6906 1.1016 -1.7343
H12 -0.1581 -0.1687 2.1485   -0.8914 -1.9613 -0.1687
H13 -1.5781 -0.7846 1.2698   0.7760 -1.8710 -0.7846
H14 -0.1581 -0.1687 -2.1485   1.1689 1.8097 -0.1687
H15 -1.5781 -0.7846 -1.2698   1.9937 0.3577 -0.7846
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4508 1.5278 1.5372 1.5372 1.9985 2.1702 2.1546 2.1546 2.1856 2.1856 2.1625 2.1768 2.1625 2.1768
O2 1.4508 2.3635 2.4578 2.4578 0.9813 3.3349 2.5876 2.5876 3.4097 3.4097 2.6757 2.7483 2.6757 2.7483
C3 1.5278 2.3635 2.5138 2.5138 3.2352 1.0945 1.0938 1.0938 2.7799 2.7799 2.7422 3.4710 2.7422 3.4710
C4 1.5372 2.4578 2.5138 2.5194 2.6434 2.7681 3.4625 2.7413 1.0948 2.7818 1.0941 1.0976 3.4674 2.7574
C5 1.5372 2.4578 2.5138 2.5194 2.6434 2.7681 2.7413 3.4625 2.7818 1.0948 3.4674 2.7574 1.0941 1.0976
H6 1.9985 0.9813 3.2352 2.6434 2.6434 4.1106 3.4953 3.4953 3.6550 3.6550 2.9575 2.5197 2.9575 2.5197
H7 2.1702 3.3349 1.0945 2.7681 2.7681 4.1106 1.7859 1.7859 2.5845 2.5845 3.1074 3.7770 3.1074 3.7770
H8 2.1546 2.5876 1.0938 3.4625 2.7413 3.4953 1.7859 1.7758 3.7844 3.1164 3.7354 4.3034 2.5144 3.7429
H9 2.1546 2.5876 1.0938 2.7413 3.4625 3.4953 1.7859 1.7758 3.1164 3.7844 2.5144 3.7429 3.7354 4.3034
H10 2.1856 3.4097 2.7799 1.0948 2.7818 3.6550 2.5845 3.7844 3.1164 2.5958 1.7837 1.7758 3.7862 3.1218
H11 2.1856 3.4097 2.7799 2.7818 1.0948 3.6550 2.5845 3.1164 3.7844 2.5958 3.7862 3.1218 1.7837 1.7758
H12 2.1625 2.6757 2.7422 1.0941 3.4674 2.9575 3.1074 3.7354 2.5144 1.7837 3.7862 1.7798 4.2971 3.7525
H13 2.1768 2.7483 3.4710 1.0976 2.7574 2.5197 3.7770 4.3034 3.7429 1.7758 3.1218 1.7798 3.7525 2.5397
H14 2.1625 2.6757 2.7422 3.4674 1.0941 2.9575 3.1074 2.5144 3.7354 3.7862 1.7837 4.2971 3.7525 1.7798
H15 2.1768 2.7483 3.4710 2.7574 1.0976 2.5197 3.7770 3.7429 4.3034 3.1218 1.7758 3.7525 2.5397 1.7798
Maximum atom distance is 4.3034Å 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 138.787 C5 C1 C13 94.300
C5 C1 O15 28.224 C9 C1 C13 119.565
C9 C1 O15 166.962 C13 C1 O15 71.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.529 C1 C5 H3 34.780
C1 C5 H4 34.970 C1 C9 H6 31.335
C1 C9 H7 66.065 C1 C9 H8 65.663
C1 C13 H10 66.238 C1 C13 H11 44.417
C1 C13 H12 65.365 C1 O15 H14 65.365
H2 C5 H3 56.756 H2 C5 H4 59.168
H3 C5 H4 59.926 H6 C9 H7 96.857
H6 C9 H8 75.283 H7 C9 H8 60.186
H10 C13 H11 56.240 H10 C13 H12 60.217
H11 C13 H12 97.351

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