return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B2PLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0020 0.0200 0.0000   -0.0020 0.0200 -0.0004
O2 -0.4832 1.3666 0.0000   -0.4759 1.3666 -0.0837
C3 1.5156 0.1407 0.0000   1.4927 0.1407 0.2627
C4 -0.4832 -0.7054 1.2568   -0.6937 -0.7054 1.1540
C5 -0.4832 -0.7054 -1.2568   -0.2580 -0.7054 -1.3215
H6 -1.4436 1.3470 0.0000   -1.4218 1.3470 -0.2502
H7 1.9820 -0.8433 0.0000   1.9520 -0.8433 0.3436
H8 1.8467 0.6851 -0.8827   1.9718 0.6851 -0.5492
H9 1.8467 0.6851 0.8827   1.6657 0.6851 1.1895
H10 -0.0940 -1.7224 1.3031   -0.3184 -1.7224 1.2671
H11 -0.0940 -1.7224 -1.3031   0.1334 -1.7224 -1.2997
H12 -0.1582 -0.1666 2.1452   -0.5276 -0.1667 2.0853
H13 -1.5730 -0.7637 1.2711   -1.7695 -0.7638 0.9792
H14 -0.1582 -0.1666 -2.1452   0.2161 -0.1666 -2.1401
H15 -1.5730 -0.7637 -1.2711   -1.3288 -0.7637 -1.5246
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4300 1.5224 1.5288 1.5288 1.9594 2.1637 2.1539 2.1539 2.1777 2.1777 2.1589 2.1675 2.1589 2.1675
O2 1.4300 2.3448 2.4233 2.4233 0.9607 3.3107 2.5830 2.5830 3.3751 3.3751 2.6567 2.7096 2.6567 2.7096
C3 1.5224 2.3448 2.5081 2.5081 3.1957 1.0889 1.0886 1.0886 2.7857 2.7857 2.7382 3.4602 2.7382 3.4602
C4 1.5288 2.4233 2.5081 2.5135 2.5912 2.7705 3.4553 2.7389 1.0899 2.7819 1.0887 1.0915 3.4597 2.7534
C5 1.5288 2.4233 2.5081 2.5135 2.5912 2.7705 2.7389 3.4553 2.7819 1.0899 3.4597 2.7534 1.0887 1.0915
H6 1.9594 0.9607 3.1957 2.5912 2.5912 4.0660 3.4704 3.4704 3.5974 3.5974 2.9232 2.4673 2.9232 2.4673
H7 2.1637 3.3107 1.0889 2.7705 2.7705 4.0660 1.7701 1.7701 2.6040 2.6040 3.1049 3.7763 3.1049 3.7763
H8 2.1539 2.5830 1.0886 3.4553 2.7389 3.4704 1.7701 1.7654 3.7868 3.1207 3.7300 4.2933 2.5177 3.7342
H9 2.1539 2.5830 1.0886 2.7389 3.4553 3.4704 1.7701 1.7654 3.1207 3.7868 2.5177 3.7342 3.7300 4.2933
H10 2.1777 3.3751 2.7857 1.0899 2.7819 3.5974 2.6040 3.7868 3.1207 2.6062 1.7702 1.7628 3.7836 3.1198
H11 2.1777 3.3751 2.7857 2.7819 1.0899 3.5974 2.6040 3.1207 3.7868 2.6062 3.7836 3.1198 1.7702 1.7628
H12 2.1589 2.6567 2.7382 1.0887 3.4597 2.9232 3.1049 3.7300 2.5177 1.7702 3.7836 1.7670 4.2904 3.7456
H13 2.1675 2.7096 3.4602 1.0915 2.7534 2.4673 3.7763 4.2933 3.7342 1.7628 3.1198 1.7670 3.7456 2.5423
H14 2.1589 2.6567 2.7382 3.4597 1.0887 2.9232 3.1049 2.5177 3.7300 3.7836 1.7702 4.2904 3.7456 1.7670
H15 2.1675 2.7096 3.4602 2.7534 1.0915 2.4673 3.7763 3.7342 4.2933 3.1198 1.7628 3.7456 2.5423 1.7670
Maximum atom distance is 4.2933Å 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 138.898 C5 C1 C13 94.729
C5 C1 O15 28.141 C9 C1 C13 119.566
C9 C1 O15 166.929 C13 C1 O15 71.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.693 C1 C5 H3 34.633
C1 C5 H4 34.706 C1 C9 H6 30.782
C1 C9 H7 66.087 C1 C9 H8 65.807
C1 C13 H10 66.370 C1 C13 H11 44.242
C1 C13 H12 65.642 C1 O15 H14 65.642
H2 C5 H3 56.750 H2 C5 H4 58.761
H3 C5 H4 59.928 H6 C9 H7 96.334
H6 C9 H8 75.265 H7 C9 H8 60.089
H10 C13 H11 56.641 H10 C13 H12 60.198
H11 C13 H12 97.608

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