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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

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2821 -0.3659 0.0000   -2.3082 0.1183 0.0000
H2 2.7921 -1.3353 0.0000   -2.9196 1.0271 0.0000
H3 2.6065 0.1901 0.8877   -2.5709 -0.4695 0.8877
H4 2.6065 0.1901 -0.8877   -2.5709 -0.4695 -0.8877
C5 0.7524 -0.5546 0.0000   -0.8077 0.4704 0.0000
H6 0.4425 -1.1325 -0.8779   -0.5618 1.0783 -0.8779
H7 0.4425 -1.1325 0.8779   -0.5618 1.0783 0.8779
C8 0.0000 0.7862 0.0000   0.0846 -0.7816 0.0000
H9 0.2713 1.3909 0.8796   -0.1200 -1.4120 0.8796
H10 0.2713 1.3909 -0.8796   -0.1200 -1.4120 -0.8796
C11 -1.5034 0.6029 0.0000   1.5595 -0.4377 0.0000
H12 -2.0744 1.5535 0.0000   2.2295 -1.3213 0.0000
O13 -2.0681 -0.4909 0.0000   2.0033 0.7105 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 O13
C1 1.0953 1.0965 1.0965 1.5412 2.1777 2.1777 2.5564 2.8113 2.8113 3.9075 4.7606 4.3520
H2 1.0953 1.7746 1.7746 2.1840 2.5164 2.5164 3.5067 3.8158 3.8158 4.7125 5.6593 4.9331
H3 1.0965 1.7746 1.7754 2.1863 3.0901 2.5361 2.8173 2.6258 3.1652 4.2249 4.9556 4.8066
H4 1.0965 1.7746 1.7754 2.1863 2.5361 3.0901 2.8173 3.1652 2.6258 4.2249 4.9556 4.8066
C5 1.5412 2.1840 2.1863 2.1863 1.0957 1.0957 1.5375 2.1887 2.1887 2.5355 3.5264 2.8213
H6 2.1777 2.5164 3.0901 2.5361 1.0957 1.7557 2.1559 3.0798 2.5292 2.7511 3.7842 2.7360
H7 2.1777 2.5164 2.5361 3.0901 1.0957 1.7557 2.1559 2.5292 3.0798 2.7511 3.7842 2.7360
C8 2.5564 3.5067 2.8173 2.8173 1.5375 2.1559 2.1559 1.1013 1.1013 1.5145 2.2118 2.4306
H9 2.8113 3.8158 2.6258 3.1652 2.1887 3.0798 2.5292 1.1013 1.7592 2.1317 2.5105 3.1285
H10 2.8113 3.8158 3.1652 2.6258 2.1887 2.5292 3.0798 1.1013 1.7592 2.1317 2.5105 3.1285
C11 3.9075 4.7125 4.2249 4.2249 2.5355 2.7511 2.7511 1.5145 2.1317 2.1317 1.1089 1.2309
H12 4.7606 5.6593 4.9556 4.9556 3.5264 3.7842 3.7842 2.2118 2.5105 2.5105 1.1089 2.0443
O13 4.3520 4.9331 4.8066 4.8066 2.8213 2.7360 2.7360 2.4306 3.1285 3.1285 1.2309 2.0443
Maximum atom distance is 5.6593Å 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 112.268 C5 C8 C11 112.349
C8 C11 O13 124.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.199 C1 C5 H7 110.199
H2 C1 H3 108.121 H2 C1 H4 108.121
H2 C1 C5 110.719 H3 C1 H4 108.101
H3 C1 C5 110.835 H4 C1 C5 110.835
C5 C8 H9 110.995 C5 C8 H10 110.995
H6 C5 H7 106.486 H6 C5 C8 108.752
H7 C5 C8 108.752 C8 C11 H12 114.043
H9 C8 H10 106.005 H9 C8 C11 108.116
H10 C8 C11 108.116 H12 C11 O13 121.698

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