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Geometry for CHOCH2CH2CH3 (Butanal) 1A' CS

1910171554
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2460 -0.4596 0.0000   2.2892 -0.1234 0.0000
H2 2.7317 -1.4352 0.0000   2.9135 -1.0166 0.0000
H3 2.5898 0.0840 0.8824   2.5491 0.4650 0.8824
H4 2.5898 0.0840 -0.8824   2.5491 0.4650 -0.8824
C5 0.7083 -0.6107 0.0000   0.7907 -0.4996 0.0000
H6 0.3896 -1.1811 -0.8710   0.5595 -1.1107 -0.8710
H7 0.3896 -1.1811 0.8710   0.5595 -1.1107 0.8710
C8 0.0000 0.7599 0.0000   -0.1121 0.7516 0.0000
H9 0.2972 1.3489 0.8719   0.0950 1.3780 0.8719
H10 0.2972 1.3489 -0.8719   0.0950 1.3780 -0.8719
C11 -1.5181 0.6812 0.0000   -1.6019 0.4499 0.0000
H12 -2.0510 1.6369 0.0000   -2.2700 1.3165 0.0000
O13 -2.1632 -0.3647 0.0000   -2.0857 -0.6798 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 O13
C1 1.0898 1.0920 1.0920 1.5451 2.1738 2.1738 2.5557 2.7980 2.7980 3.9332 4.7812 4.4102
H2 1.0898 1.7626 1.7626 2.1849 2.5118 2.5118 3.5044 3.7998 3.7998 4.7476 5.6844 5.0106
H3 1.0920 1.7626 1.7649 2.1912 3.0848 2.5380 2.8183 2.6184 3.1518 4.2438 4.9727 4.8550
H4 1.0920 1.7626 1.7649 2.1912 2.5380 3.0848 2.8183 3.1518 2.6184 4.2438 4.9727 4.8550
C5 1.5451 2.1849 2.1912 2.1912 1.0889 1.0889 1.5428 2.1839 2.1839 2.5741 3.5589 2.8820
H6 2.1738 2.5118 3.0848 2.5380 1.0889 1.7421 2.1628 3.0737 2.5317 2.8047 3.8283 2.8181
H7 2.1738 2.5118 2.5380 3.0848 1.0889 1.7421 2.1628 2.5317 3.0737 2.8047 3.8283 2.8181
C8 2.5557 3.5044 2.8183 2.8183 1.5428 2.1628 2.1628 1.0934 1.0934 1.5201 2.2307 2.4381
H9 2.7980 3.7998 2.6184 3.1518 2.1839 3.0737 2.5317 1.0934 1.7438 2.1216 2.5214 3.1226
H10 2.7980 3.7998 3.1518 2.6184 2.1839 2.5317 3.0737 1.0934 1.7438 2.1216 2.5214 3.1226
C11 3.9332 4.7476 4.2438 4.2438 2.5741 2.8047 2.8047 1.5201 2.1216 2.1216 1.0942 1.2289
H12 4.7812 5.6844 4.9727 4.9727 3.5589 3.8283 3.8283 2.2307 2.5214 2.5214 1.0942 2.0047
O13 4.4102 5.0106 4.8550 4.8550 2.8820 2.8181 2.8181 2.4381 3.1226 3.1226 1.2289 2.0047
Maximum atom distance is 5.6844Å between atoms H2 and H12.
picture of Butanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C8 111.720 C5 C8 C11 114.366
C8 C11 O13 124.630
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.032 C1 C5 H7 110.032
H2 C1 H3 107.779 H2 C1 H4 107.779
H2 C1 C5 110.856 H3 C1 H4 107.822
H3 C1 C5 111.223 H4 C1 C5 111.223
C5 C8 H9 110.719 C5 C8 H10 110.719
H6 C5 H7 106.250 H6 C5 C8 109.327
H7 C5 C8 109.327 C8 C11 H12 116.184
H9 C8 H10 105.768 H9 C8 C11 107.418
H10 C8 C11 107.418 H12 C11 O13 119.185

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