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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

BLYP/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.4386 1.7667 0.0000   1.2146 1.3559 0.0000
O2 -0.4386 -1.7667 0.0000   -1.2146 -1.3559 0.0000
C3 0.2797 -3.0077 0.0000   -2.6448 -1.4594 0.0000
C4 -0.2797 3.0077 0.0000   2.6448 1.4594 0.0000
C5 -0.4386 0.6278 0.0000   0.7658 -0.0099 0.0000
C6 0.4386 -0.6278 0.0000   -0.7658 0.0099 0.0000
H7 0.4743 3.8123 0.0000   2.8863 2.5353 0.0000
H8 -0.4743 -3.8123 0.0000   -2.8863 -2.5353 0.0000
H9 0.9204 -3.1030 0.9038   -3.0837 -0.9832 0.9038
H10 0.9204 -3.1030 -0.9038   -3.0837 -0.9832 -0.9038
H11 -0.9204 3.1030 0.9038   3.0837 0.9832 0.9038
H12 -0.9204 3.1030 -0.9038   3.0837 0.9832 -0.9038
H13 -1.0909 0.6378 0.9005   1.1407 -0.5437 0.9005
H14 -1.0909 0.6378 -0.9005   1.1407 -0.5437 -0.9005
H15 1.0909 -0.6378 0.9005   -1.1407 0.5437 0.9005
H16 1.0909 -0.6378 -0.9005   -1.1407 0.5437 -0.9005
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 3.6407 4.7771 1.4340 1.4376 2.3945 2.0459 5.6532 4.9763 4.9763 2.1094 2.1094 2.1036 2.1036 2.6491 2.6491
O2 3.6407 1.4340 4.7771 2.3945 1.4376 5.6532 2.0459 2.1094 2.1094 4.9763 4.9763 2.6491 2.6491 2.1036 2.1036
C3 4.7771 1.4340 6.0414 3.7058 2.3852 6.8228 1.1027 1.1119 1.1119 6.2927 6.2927 3.9974 3.9974 2.6619 2.6619
C4 1.4340 4.7771 6.0414 2.3852 3.7058 1.1027 6.8228 6.2927 6.2927 1.1119 1.1119 2.6619 2.6619 3.9974 3.9974
C5 1.4376 2.3945 3.7058 2.3852 1.5317 3.3127 4.4402 4.0722 4.0722 2.6787 2.6787 1.1119 1.1119 2.1799 2.1799
C6 2.3945 1.4376 2.3852 3.7058 1.5317 4.4402 3.3127 2.6787 2.6787 4.0722 4.0722 2.1799 2.1799 1.1119 1.1119
H7 2.0459 5.6532 6.8228 1.1027 3.3127 4.4402 7.6833 6.9883 6.9883 1.8069 1.8069 3.6521 3.6521 4.5819 4.5819
H8 5.6532 2.0459 1.1027 6.8228 4.4402 3.3127 7.6833 1.8069 1.8069 6.9883 6.9883 4.5819 4.5819 3.6521 3.6521
H9 4.9763 2.1094 1.1119 6.2927 4.0722 2.6787 6.9883 1.8069 1.8076 6.4733 6.7209 4.2472 4.6146 2.4711 3.0597
H10 4.9763 2.1094 1.1119 6.2927 4.0722 2.6787 6.9883 1.8069 1.8076 6.7209 6.4733 4.6146 4.2472 3.0597 2.4711
H11 2.1094 4.9763 6.2927 1.1119 2.6787 4.0722 1.8069 6.9883 6.4733 6.7209 1.8076 2.4711 3.0597 4.2472 4.6146
H12 2.1094 4.9763 6.2927 1.1119 2.6787 4.0722 1.8069 6.9883 6.7209 6.4733 1.8076 3.0597 2.4711 4.6146 4.2472
H13 2.1036 2.6491 3.9974 2.6619 1.1119 2.1799 3.6521 4.5819 4.2472 4.6146 2.4711 3.0597 1.8010 2.5274 3.1034
H14 2.1036 2.6491 3.9974 2.6619 1.1119 2.1799 3.6521 4.5819 4.6146 4.2472 3.0597 2.4711 1.8010 3.1034 2.5274
H15 2.6491 2.1036 2.6619 3.9974 2.1799 1.1119 4.5819 3.6521 2.4711 3.0597 4.2472 4.6146 2.5274 3.1034 1.8010
H16 2.6491 2.1036 2.6619 3.9974 2.1799 1.1119 4.5819 3.6521 3.0597 2.4711 4.6146 4.2472 3.1034 2.5274 1.8010
Maximum atom distance is 7.6833Å 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 107.451 O2 C6 C5 107.451
C3 O2 C6 112.327 C4 O1 C5 112.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 H7 106.789 O1 C4 H11 111.273
O1 C4 H12 111.273 O1 C5 H13 110.540
O1 C5 H14 110.540 O2 C3 H8 106.789
O2 C3 H9 111.273 O2 C3 H10 111.273
O2 C6 H15 110.540 O2 C6 H16 110.540
C5 C6 H15 110.080 C5 C6 H16 110.080
C6 C5 H13 110.080 C6 C5 H14 110.080
H7 C4 H11 109.357 H7 C4 H12 109.357
H8 C3 H9 109.357 H8 C3 H10 109.357
H9 C3 H10 108.751 H11 C4 H12 108.751
H13 C5 H14 108.157 H15 C6 H16 108.157

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