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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

B3LYP/CEP-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.4054 1.1861 0.0000   1.2277 1.3691 0.0000
O2 -1.4054 -1.1861 0.0000   -1.2277 -1.3691 0.0000
C3 -1.5740 -2.6365 0.0000   -2.6825 -1.4941 0.0000
C4 1.5740 2.6365 0.0000   2.6825 1.4941 0.0000
C5 0.0000 0.7694 0.0000   0.7690 -0.0231 0.0000
C6 0.0000 -0.7694 0.0000   -0.7690 0.0231 0.0000
H7 2.6567 2.8245 0.0000   2.9029 2.5707 0.0000
H8 -2.6567 -2.8245 0.0000   -2.9029 -2.5707 0.0000
H9 -1.1195 -3.0925 0.9030   -3.1247 -1.0262 0.9030
H10 -1.1195 -3.0925 -0.9030   -3.1247 -1.0262 -0.9030
H11 1.1195 3.0925 0.9030   3.1247 1.0262 0.9030
H12 1.1195 3.0925 -0.9030   3.1247 1.0262 -0.9030
H13 -0.5215 1.1511 0.9000   1.1350 -0.5558 0.9000
H14 -0.5215 1.1511 -0.9000   1.1350 -0.5558 -0.9000
H15 0.5215 -1.1511 0.9000   -1.1350 0.5558 0.9000
H16 0.5215 -1.1511 -0.9000   -1.1350 0.5558 -0.9000
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 3.6780 4.8465 1.4602 1.4658 2.4081 2.0616 5.7083 5.0494 5.0494 2.1287 2.1287 2.1269 2.1269 2.6559 2.6559
O2 3.6780 1.4602 4.8465 2.4081 1.4658 5.7083 2.0616 2.1287 2.1287 5.0494 5.0494 2.6559 2.6559 2.1269 2.1269
C3 4.8465 1.4602 6.1411 3.7520 2.4420 6.9080 1.0989 1.1089 1.1089 6.3946 6.3946 4.0329 4.0329 2.7216 2.7216
C4 1.4602 4.8465 6.1411 2.4420 3.7520 1.0989 6.9080 6.3946 6.3946 1.1089 1.1089 2.7216 2.7216 4.0329 4.0329
C5 1.4658 2.4081 3.7520 2.4420 1.5387 3.3588 4.4692 4.1210 4.1210 2.7323 2.7323 1.1080 1.1080 2.1841 2.1841
C6 2.4081 1.4658 2.4420 3.7520 1.5387 4.4692 3.3588 2.7323 2.7323 4.1210 4.1210 2.1841 2.1841 1.1080 1.1080
H7 2.0616 5.7083 6.9080 1.0989 3.3588 4.4692 7.7552 7.0771 7.0771 1.8028 1.8028 3.7028 3.7028 4.6016 4.6016
H8 5.7083 2.0616 1.0989 6.9080 4.4692 3.3588 7.7552 1.8028 1.8028 7.0771 7.0771 4.6016 4.6016 3.7028 3.7028
H9 5.0494 2.1287 1.1089 6.3946 4.1210 2.7323 7.0771 1.8028 1.8059 6.5778 6.8212 4.2856 4.6494 2.5420 3.1165
H10 5.0494 2.1287 1.1089 6.3946 4.1210 2.7323 7.0771 1.8028 1.8059 6.8212 6.5778 4.6494 4.2856 3.1165 2.5420
H11 2.1287 5.0494 6.3946 1.1089 2.7323 4.1210 1.8028 7.0771 6.5778 6.8212 1.8059 2.5420 3.1165 4.2856 4.6494
H12 2.1287 5.0494 6.3946 1.1089 2.7323 4.1210 1.8028 7.0771 6.8212 6.5778 1.8059 3.1165 2.5420 4.6494 4.2856
H13 2.1269 2.6559 4.0329 2.7216 1.1080 2.1841 3.7028 4.6016 4.2856 4.6494 2.5420 3.1165 1.8000 2.5275 3.1030
H14 2.1269 2.6559 4.0329 2.7216 1.1080 2.1841 3.7028 4.6016 4.6494 4.2856 3.1165 2.5420 1.8000 3.1030 2.5275
H15 2.6559 2.1269 2.7216 4.0329 2.1841 1.1080 4.6016 3.7028 2.5420 3.1165 4.2856 4.6494 2.5275 3.1030 1.8000
H16 2.6559 2.1269 2.7216 4.0329 2.1841 1.1080 4.6016 3.7028 3.1165 2.5420 4.6494 4.2856 3.1030 2.5275 1.8000
Maximum atom distance is 7.7552Å 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 106.516 O2 C6 C5 106.516
C3 O2 C6 113.146 C4 O1 C5 113.146
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 H7 106.480 O1 C4 H11 111.170
O1 C4 H12 111.170 O1 C5 H13 110.686
O1 C5 H14 110.686 O2 C3 H8 106.480
O2 C3 H9 111.170 O2 C3 H10 111.170
O2 C6 H15 110.686 O2 C6 H16 110.686
C5 C6 H15 110.155 C5 C6 H16 110.155
C6 C5 H13 110.155 C6 C5 H14 110.155
H7 C4 H11 109.475 H7 C4 H12 109.475
H8 C3 H9 109.475 H8 C3 H10 109.475
H9 C3 H10 109.025 H11 C4 H12 109.025
H13 C5 H14 108.639 H15 C6 H16 108.639

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