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Geometry for C4H10O (Ethoxy ethane) 1A1 C2V

1910171554
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.2725   0.2725 0.0000 0.0000
C2 0.0000 1.1995 -0.5242   -0.5242 0.0000 1.1995
C3 0.0000 -1.1995 -0.5242   -0.5242 0.0000 -1.1995
C4 0.0000 2.4080 0.4132   0.4132 0.0000 2.4080
C5 0.0000 -2.4080 0.4132   0.4132 0.0000 -2.4080
H6 0.8981 1.2100 -1.1828   -1.1828 0.8981 1.2100
H7 -0.8981 1.2100 -1.1828   -1.1828 -0.8981 1.2100
H8 0.8981 -1.2100 -1.1828   -1.1828 0.8981 -1.2100
H9 -0.8981 -1.2100 -1.1828   -1.1828 -0.8981 -1.2100
H10 0.0000 3.3434 -0.1767   -0.1767 0.0000 3.3434
H11 0.0000 -3.3434 -0.1767   -0.1767 0.0000 -3.3434
H12 -0.8966 2.4017 1.0590   1.0590 -0.8966 2.4017
H13 0.8966 2.4017 1.0590   1.0590 0.8966 2.4017
H14 0.8966 -2.4017 1.0590   1.0590 0.8966 -2.4017
H15 -0.8966 -2.4017 1.0590   1.0590 -0.8966 -2.4017
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
O1 1.4400 1.4400 2.4121 2.4121 2.0948 2.0948 2.0948 2.0948 3.3735 3.3735 2.6816 2.6816 2.6816 2.6816
C2 1.4400 2.3991 1.5294 3.7273 1.1138 1.1138 2.6544 2.6544 2.1719 4.5563 2.1807 2.1807 4.0348 4.0348
C3 1.4400 2.3991 3.7273 1.5294 2.6544 2.6544 1.1138 1.1138 4.5563 2.1719 4.0348 4.0348 2.1807 2.1807
C4 2.4121 1.5294 3.7273 4.8159 2.1884 2.1884 4.0550 4.0550 1.1060 5.7816 1.1050 1.1050 4.9350 4.9350
C5 2.4121 3.7273 1.5294 4.8159 4.0550 4.0550 2.1884 2.1884 5.7816 1.1060 4.9350 4.9350 1.1050 1.1050
H6 2.0948 1.1138 2.6544 2.1884 4.0550 1.7962 2.4199 3.0137 2.5240 4.7489 3.1092 2.5389 4.2509 4.6142
H7 2.0948 1.1138 2.6544 2.1884 4.0550 1.7962 3.0137 2.4199 2.5240 4.7489 2.5389 3.1092 4.6142 4.2509
H8 2.0948 2.6544 1.1138 4.0550 2.1884 2.4199 3.0137 1.7962 4.7489 2.5240 4.6142 4.2509 2.5389 3.1092
H9 2.0948 2.6544 1.1138 4.0550 2.1884 3.0137 2.4199 1.7962 4.7489 2.5240 4.2509 4.6142 3.1092 2.5389
H10 3.3735 2.1719 4.5563 1.1060 5.7816 2.5240 2.5240 4.7489 4.7489 6.6869 1.7938 1.7938 5.9446 5.9446
H11 3.3735 4.5563 2.1719 5.7816 1.1060 4.7489 4.7489 2.5240 2.5240 6.6869 5.9446 5.9446 1.7938 1.7938
H12 2.6816 2.1807 4.0348 1.1050 4.9350 3.1092 2.5389 4.6142 4.2509 1.7938 5.9446 1.7932 5.1272 4.8034
H13 2.6816 2.1807 4.0348 1.1050 4.9350 2.5389 3.1092 4.2509 4.6142 1.7938 5.9446 1.7932 4.8034 5.1272
H14 2.6816 4.0348 2.1807 4.9350 1.1050 4.2509 4.6142 2.5389 3.1092 5.9446 1.7938 5.1272 4.8034 1.7932
H15 2.6816 4.0348 2.1807 4.9350 1.1050 4.6142 4.2509 3.1092 2.5389 5.9446 1.7938 4.8034 5.1272 1.7932
Maximum atom distance is 6.6869Å between atoms H10 and H11.
picture of Ethoxy ethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 108.608 O1 C3 C5 108.608
C2 O1 C3 112.822
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 109.569 O1 C2 H7 109.569
O1 C3 H8 109.569 O1 C3 H9 109.569
C2 C4 H10 109.959 C2 C4 H12 110.718
C2 C4 H13 110.718 C3 C5 H11 109.959
C3 C5 H14 110.718 C3 C5 H15 110.718
C4 C2 H6 110.798 C4 C2 H7 110.798
C5 C3 H8 110.798 C5 C3 H9 110.798
H6 C2 H7 107.485 H8 C3 H9 107.485
H10 C4 H12 108.454 H10 C4 H13 108.454
H11 C5 H14 108.454 H11 C5 H15 108.454
H12 C4 H13 108.468 H14 C5 H15 108.468

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