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Geometry for C4H8O2 (Ethene, 1,1-dimethoxy-) 1A1 C2V

1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3620   1.3620 0.0000 0.0000
C2 0.0000 0.0000 -0.0145   -0.0145 0.0000 0.0000
H3 0.0000 0.8981 1.8820   1.8820 0.0000 0.8981
H4 0.0000 -0.8981 1.8820   1.8820 0.0000 -0.8981
O5 0.0000 1.2284 -0.7907   -0.7907 0.0000 1.2284
O6 0.0000 -1.2284 -0.7907   -0.7907 0.0000 -1.2284
C7 0.0000 2.5029 -0.0361   -0.0361 0.0000 2.5029
C8 0.0000 -2.5029 -0.0361   -0.0361 0.0000 -2.5029
H9 0.0000 3.3766 -0.6153   -0.6153 0.0000 3.3766
H10 0.0000 -3.3766 -0.6153   -0.6153 0.0000 -3.3766
H11 -0.8110 2.6848 0.6165   0.6165 -0.8110 2.6848
H12 0.8110 2.6848 0.6165   0.6165 0.8110 2.6848
H13 0.8110 -2.6848 0.6165   0.6165 0.8110 -2.6848
H14 -0.8110 -2.6848 0.6165   0.6165 -0.8110 -2.6848
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3766 1.0377 1.0377 2.4785 2.4785 2.8669 2.8669 3.9129 3.9129 2.9020 2.9020 2.9020 2.9020
C2 1.3766 2.0984 2.0984 1.4530 1.4530 2.5030 2.5030 3.4296 3.4296 2.8747 2.8747 2.8747 2.8747
H3 1.0377 2.0984 1.7961 2.6930 3.4154 2.5009 3.9046 3.5184 4.9506 2.3349 2.3349 3.8854 3.8854
H4 1.0377 2.0984 1.7961 3.4154 2.6930 3.9046 2.5009 4.9506 3.5184 3.8854 3.8854 2.3349 2.3349
O5 2.4785 1.4530 2.6930 3.4154 2.4568 1.4811 3.8068 2.1553 4.6083 2.1815 2.1815 4.2368 4.2368
O6 2.4785 1.4530 3.4154 2.6930 2.4568 3.8068 1.4811 4.6083 2.1553 4.2368 4.2368 2.1815 2.1815
C7 2.8669 2.5030 2.5009 3.9046 1.4811 3.8068 5.0058 1.0482 5.9079 1.0567 1.0567 5.2911 5.2911
C8 2.8669 2.5030 3.9046 2.5009 3.8068 1.4811 5.0058 5.9079 1.0482 5.2911 5.2911 1.0567 1.0567
H9 3.9129 3.4296 3.5184 4.9506 2.1553 4.6083 1.0482 5.9079 6.7531 1.6290 1.6290 6.2382 6.2382
H10 3.9129 3.4296 4.9506 3.5184 4.6083 2.1553 5.9079 1.0482 6.7531 6.2382 6.2382 1.6290 1.6290
H11 2.9020 2.8747 2.3349 3.8854 2.1815 4.2368 1.0567 5.2911 1.6290 6.2382 1.6221 5.6092 5.3695
H12 2.9020 2.8747 2.3349 3.8854 2.1815 4.2368 1.0567 5.2911 1.6290 6.2382 1.6221 5.3695 5.6092
H13 2.9020 2.8747 3.8854 2.3349 4.2368 2.1815 5.2911 1.0567 6.2382 1.6290 5.6092 5.3695 1.6221
H14 2.9020 2.8747 3.8854 2.3349 4.2368 2.1815 5.2911 1.0567 6.2382 1.6290 5.3695 5.6092 1.6221
Maximum atom distance is 6.7531Å between atoms H9 and H10.
picture of Ethene, 1,1-dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 122.286 C1 C2 O6 122.286
C2 O5 C7 117.086 C2 O6 C8 117.086
O5 C2 O6 115.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.071 C2 C1 H4 120.071
H3 C1 H4 119.858 O5 C7 H9 115.829
O5 C7 H11 117.563 O5 C7 H12 117.563
O6 C8 H10 115.829 O6 C8 H13 117.563
O6 C8 H14 117.563 H9 C7 H11 101.405
H9 C7 H12 101.405 H10 C8 H13 101.405
H10 C8 H14 101.405 H11 C7 H12 100.258
H13 C8 H14 100.258

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