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Geometry for C4H10O2 (Ethane, 1,2-dimethoxy-) 1Ag C2H

1910171554
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 INChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.4354 1.7496 0.0000   1.7635 0.3755 0.0000
O2 -0.4354 -1.7496 0.0000   -1.7635 -0.3755 0.0000
C3 0.2737 -2.9859 0.0000   -2.9748 0.3753 0.0000
C4 -0.2737 2.9859 0.0000   2.9748 -0.3753 0.0000
C5 -0.4354 0.6222 0.0000   0.6070 -0.4564 0.0000
C6 0.4354 -0.6222 0.0000   -0.6070 0.4564 0.0000
H7 0.4740 3.7803 0.0000   3.7943 0.3448 0.0000
H8 -0.4740 -3.7803 0.0000   -3.7943 -0.3448 0.0000
H9 0.9037 -3.0869 0.8920   -3.0543 1.0084 0.8920
H10 0.9037 -3.0869 -0.8920   -3.0543 1.0084 -0.8920
H11 -0.9037 3.0869 0.8920   3.0543 -1.0084 0.8920
H12 -0.9037 3.0869 -0.8920   3.0543 -1.0084 -0.8920
H13 -1.0766 0.6206 0.8915   0.5835 -1.0971 0.8915
H14 -1.0766 0.6206 -0.8915   0.5835 -1.0971 -0.8915
H15 1.0766 -0.6206 0.8915   -0.5835 1.0971 0.8915
H16 1.0766 -0.6206 -0.8915   -0.5835 1.0971 -0.8915
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 3.6060 4.7382 1.4251 1.4246 2.3718 2.0311 5.6042 4.9403 4.9403 2.0922 2.0922 2.0871 2.0871 2.6123 2.6123
O2 3.6060 1.4251 4.7382 2.3718 1.4246 5.6042 2.0311 2.0922 2.0922 4.9403 4.9403 2.6123 2.6123 2.0871 2.0871
C3 4.7382 1.4251 5.9967 3.6771 2.3692 6.7691 1.0910 1.0967 1.0967 6.2498 6.2498 3.9528 3.9528 2.6522 2.6522
C4 1.4251 4.7382 5.9967 2.3692 3.6771 1.0910 6.7691 6.2498 6.2498 1.0967 1.0967 2.6522 2.6522 3.9528 3.9528
C5 1.4246 2.3718 3.6771 2.3692 1.5189 3.2864 4.4027 4.0431 4.0431 2.6626 2.6626 1.0982 1.0982 2.1507 2.1507
C6 2.3718 1.4246 2.3692 3.6771 1.5189 4.4027 3.2864 2.6626 2.6626 4.0431 4.0431 2.1507 2.1507 1.0982 1.0982
H7 2.0311 5.6042 6.7691 1.0910 3.2864 4.4027 7.6199 6.9382 6.9382 1.7817 1.7817 3.6309 3.6309 4.5306 4.5306
H8 5.6042 2.0311 1.0910 6.7691 4.4027 3.2864 7.6199 1.7817 1.7817 6.9382 6.9382 4.5306 4.5306 3.6309 3.6309
H9 4.9403 2.0922 1.0967 6.2498 4.0431 2.6626 6.9382 1.7817 1.7840 6.4329 6.6757 4.2032 4.5660 2.4724 3.0485
H10 4.9403 2.0922 1.0967 6.2498 4.0431 2.6626 6.9382 1.7817 1.7840 6.6757 6.4329 4.5660 4.2032 3.0485 2.4724
H11 2.0922 4.9403 6.2498 1.0967 2.6626 4.0431 1.7817 6.9382 6.4329 6.6757 1.7840 2.4724 3.0485 4.2032 4.5660
H12 2.0922 4.9403 6.2498 1.0967 2.6626 4.0431 1.7817 6.9382 6.6757 6.4329 1.7840 3.0485 2.4724 4.5660 4.2032
H13 2.0871 2.6123 3.9528 2.6522 1.0982 2.1507 3.6309 4.5306 4.2032 4.5660 2.4724 3.0485 1.7831 2.4853 3.0588
H14 2.0871 2.6123 3.9528 2.6522 1.0982 2.1507 3.6309 4.5306 4.5660 4.2032 3.0485 2.4724 1.7831 3.0588 2.4853
H15 2.6123 2.0871 2.6522 3.9528 2.1507 1.0982 4.5306 3.6309 2.4724 3.0485 4.2032 4.5660 2.4853 3.0588 1.7831
H16 2.6123 2.0871 2.6522 3.9528 2.1507 1.0982 4.5306 3.6309 3.0485 2.4724 4.5660 4.2032 3.0588 2.4853 1.7831
Maximum atom distance is 7.6199Å between atoms H7 and H8.
picture of Ethane, 1,2-dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C5 C6 107.334 O2 C6 C5 107.334
C3 O2 C6 112.479 C4 O1 C5 112.479
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 H7 106.900 O1 C4 H11 111.453
O1 C4 H12 111.453 O1 C5 H13 110.983
O1 C5 H14 110.983 O2 C3 H8 106.900
O2 C3 H9 111.453 O2 C3 H10 111.453
O2 C6 H15 110.983 O2 C6 H16 110.983
C5 C6 H15 109.484 C5 C6 H16 109.484
C6 C5 H13 109.484 C6 C5 H14 109.484
H7 C4 H11 109.063 H7 C4 H12 109.063
H8 C3 H9 109.063 H8 C3 H10 109.063
H9 C3 H10 108.845 H11 C4 H12 108.845
H13 C5 H14 108.553 H15 C6 H16 108.553

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