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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

PBEPBEultrafine/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.4341 1.7485 0.0000   1.7598 0.3858 0.0000
O2 -0.4341 -1.7485 0.0000   -1.7598 -0.3858 0.0000
C3 0.2852 -2.9679 0.0000   -2.9590 0.3668 0.0000
C4 -0.2852 2.9679 0.0000   2.9590 -0.3668 0.0000
C5 -0.4341 0.6267 0.0000   0.6146 -0.4512 0.0000
C6 0.4341 -0.6267 0.0000   -0.6146 0.4512 0.0000
H7 0.4577 3.7812 0.0000   3.7923 0.3534 0.0000
H8 -0.4577 -3.7812 0.0000   -3.7923 -0.3534 0.0000
H9 0.9305 -3.0689 0.8995   -3.0421 1.0146 0.8995
H10 0.9305 -3.0689 -0.8995   -3.0421 1.0146 -0.8995
H11 -0.9305 3.0689 0.8995   3.0421 -1.0146 0.8995
H12 -0.9305 3.0689 -0.8995   3.0421 -1.0146 -0.8995
H13 -1.0934 0.6254 0.8960   0.5951 -1.1102 0.8960
H14 -1.0934 0.6254 -0.8960   0.5951 -1.1102 -0.8960
H15 1.0934 -0.6254 0.8960   -0.5951 1.1102 0.8960
H16 1.0934 -0.6254 -0.8960   -0.5951 1.1102 -0.8960
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 3.6032 4.7188 1.4158 1.4185 2.3752 2.0328 5.6011 4.9257 4.9257 2.1011 2.1011 2.0970 2.0970 2.6216 2.6216
O2 3.6032 1.4158 4.7188 2.3752 1.4185 5.6011 2.0328 2.1011 2.1011 4.9257 4.9257 2.6216 2.6216 2.0970 2.0970
C3 4.7188 1.4158 5.9632 3.6659 2.3459 6.7513 1.1015 1.1116 1.1116 6.2233 6.2233 3.9516 3.9516 2.6351 2.6351
C4 1.4158 4.7188 5.9632 2.3459 3.6659 1.1015 6.7513 6.2233 6.2233 1.1116 1.1116 2.6351 2.6351 3.9516 3.9516
C5 1.4185 2.3752 3.6659 2.3459 1.5248 3.2781 4.4080 4.0409 4.0409 2.6494 2.6494 1.1124 1.1124 2.1689 2.1689
C6 2.3752 1.4185 2.3459 3.6659 1.5248 4.4080 3.2781 2.6494 2.6494 4.0409 4.0409 2.1689 2.1689 1.1124 1.1124
H7 2.0328 5.6011 6.7513 1.1015 3.2781 4.4080 7.6175 6.9250 6.9250 1.8010 1.8010 3.6287 3.6287 4.5415 4.5415
H8 5.6011 2.0328 1.1015 6.7513 4.4080 3.2781 7.6175 1.8010 1.8010 6.9250 6.9250 4.5415 4.5415 3.6287 3.6287
H9 4.9257 2.1011 1.1116 6.2233 4.0409 2.6494 6.9250 1.8010 1.7990 6.4137 6.6612 4.2123 4.5790 2.4489 3.0366
H10 4.9257 2.1011 1.1116 6.2233 4.0409 2.6494 6.9250 1.8010 1.7990 6.6612 6.4137 4.5790 4.2123 3.0366 2.4489
H11 2.1011 4.9257 6.2233 1.1116 2.6494 4.0409 1.8010 6.9250 6.4137 6.6612 1.7990 2.4489 3.0366 4.2123 4.5790
H12 2.1011 4.9257 6.2233 1.1116 2.6494 4.0409 1.8010 6.9250 6.6612 6.4137 1.7990 3.0366 2.4489 4.5790 4.2123
H13 2.0970 2.6216 3.9516 2.6351 1.1124 2.1689 3.6287 4.5415 4.2123 4.5790 2.4489 3.0366 1.7920 2.5192 3.0916
H14 2.0970 2.6216 3.9516 2.6351 1.1124 2.1689 3.6287 4.5415 4.5790 4.2123 3.0366 2.4489 1.7920 3.0916 2.5192
H15 2.6216 2.0970 2.6351 3.9516 2.1689 1.1124 4.5415 3.6287 2.4489 3.0366 4.2123 4.5790 2.5192 3.0916 1.7920
H16 2.6216 2.0970 2.6351 3.9516 2.1689 1.1124 4.5415 3.6287 3.0366 2.4489 4.5790 4.2123 3.0916 2.5192 1.7920
Maximum atom distance is 7.6175Å 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 107.551 O2 C6 C5 107.551
C3 O2 C6 111.724 C4 O1 C5 111.724
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 H7 107.054 O1 C4 H11 111.910
O1 C4 H12 111.910 O1 C5 H13 111.329
O1 C5 H14 111.329 O2 C3 H8 107.054
O2 C3 H9 111.910 O2 C3 H10 111.910
O2 C6 H15 111.329 O2 C6 H16 111.329
C5 C6 H15 109.661 C5 C6 H16 109.661
C6 C5 H13 109.661 C6 C5 H14 109.661
H7 C4 H11 108.934 H7 C4 H12 108.934
H8 C3 H9 108.934 H8 C3 H10 108.934
H9 C3 H10 108.032 H11 C4 H12 108.032
H13 C5 H14 107.307 H15 C6 H16 107.307

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