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Geometry for C2H3OC2H5 (Ethene, ethoxy-) 1A C1

1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4664 -0.2914 0.0204   -2.4671 0.2854 0.0204
H2 -2.5253 -1.3747 0.1208   -2.5286 1.3686 0.1208
H3 -3.3937 0.2750 -0.0355   -3.3930 -0.2832 -0.0355
C4 -1.2898 0.3471 -0.0457   -1.2890 -0.3503 -0.0457
H5 -1.2237 1.4374 -0.1452   -1.2202 -1.4403 -0.1452
O6 -0.0873 -0.3083 -0.0140   -0.0881 0.3081 -0.0140
C7 1.0780 0.5393 0.0678   1.0793 -0.5367 0.0678
H8 1.0674 1.0957 1.0247   1.0700 -1.0931 1.0247
H9 1.0574 1.2812 -0.7537   1.0605 -1.2786 -0.7537
C10 2.3164 -0.3502 -0.0313   2.3156 0.3558 -0.0313
H11 2.3306 -1.0870 0.7856   2.3279 1.0926 0.7856
H12 2.3288 -0.8938 -0.9878   2.3266 0.8995 -0.9878
H13 3.2282 0.2630 0.0354   3.2288 -0.2551 0.0354
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 O6 C7 H8 H9 C10 H11 H12 H13
C1 1.0896 1.0880 1.3403 2.1355 2.3794 3.6407 3.9268 3.9356 4.7834 4.9223 4.9369 5.7215
H2 1.0896 1.8708 2.1257 3.1101 2.6644 4.0804 4.4528 4.5447 4.9513 4.9096 5.0022 5.9826
H3 1.0880 1.8708 2.1051 2.4641 3.3574 4.4806 4.6582 4.6195 5.7442 5.9410 5.9177 6.6222
C4 1.3403 2.1257 2.1051 1.0968 1.3699 2.3783 2.6949 2.6236 3.6731 3.9818 3.9398 4.5195
H5 2.1355 3.1101 2.4641 1.0968 2.0870 2.4798 2.5951 2.3660 3.9674 4.4577 4.3318 4.6077
O6 2.3794 2.6644 3.3574 1.3699 2.0870 1.4433 2.0936 2.0938 2.4042 2.6631 2.6700 3.3647
C7 3.6407 4.0804 4.4806 2.3783 2.4798 1.4433 1.1069 1.1071 1.5280 2.1746 2.1755 2.1682
H8 3.9268 4.4528 4.6582 2.6949 2.5951 2.0936 1.1069 1.7880 2.1830 2.5331 3.0983 2.5182
H9 3.9356 4.5447 4.6195 2.6236 2.3660 2.0938 1.1071 1.7880 2.1836 3.0981 2.5302 2.5242
C10 4.7834 4.9513 5.7442 3.6731 3.9674 2.4042 1.5280 2.1830 2.1836 1.1002 1.1003 1.1008
H11 4.9223 4.9096 5.9410 3.9818 4.4577 2.6631 2.1746 2.5331 3.0981 1.1002 1.7839 1.7863
H12 4.9369 5.0022 5.9177 3.9398 4.3318 2.6700 2.1755 3.0983 2.5302 1.1003 1.7839 1.7872
H13 5.7215 5.9826 6.6222 4.5195 4.6077 3.3647 2.1682 2.5182 2.5242 1.1008 1.7863 1.7872
Maximum atom distance is 6.6222Å between atoms H3 and H13.
picture of Ethene, ethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 O6 122.787 C4 O6 C7 115.409
O6 C7 C10 107.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 122.072 H2 C1 H3 118.439
H2 C1 C4 121.714 H3 C1 C4 119.844
H5 C4 O6 115.135 O6 C7 H8 109.662
O6 C7 H9 109.662 C7 C10 H11 110.616
C7 C10 H12 110.681 C7 C10 H13 110.069
H8 C7 H9 107.728 H8 C7 C10 110.880
H9 C7 C10 110.916 H11 C10 H12 108.324
H11 C10 H13 108.506 H12 C10 H13 108.577

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