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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

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2730 -0.3562 0.0000   -2.2980 0.1124 0.0000
H2 2.7900 -1.3211 0.0000   -2.9147 1.0169 0.0000
H3 2.5952 0.2016 0.8869   -2.5590 -0.4765 0.8869
H4 2.5952 0.2016 -0.8869   -2.5590 -0.4765 -0.8869
C5 0.7506 -0.5521 0.0000   -0.8051 0.4692 0.0000
H6 0.4440 -1.1327 -0.8768   -0.5619 1.0790 -0.8768
H7 0.4440 -1.1327 0.8768   -0.5619 1.0790 0.8768
C8 0.0000 0.7798 0.0000   0.0829 -0.7753 0.0000
H9 0.2693 1.3859 0.8786   -0.1204 -1.4067 0.8786
H10 0.2693 1.3859 -0.8786   -0.1204 -1.4067 -0.8786
C11 -1.4972 0.5962 0.0000   1.5521 -0.4336 0.0000
H12 -2.0652 1.5458 0.0000   2.2179 -1.3174 0.0000
O13 -2.0625 -0.4925 0.0000   1.9985 0.7091 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 O13
C1 1.0947 1.0962 1.0962 1.5350 2.1719 2.1719 2.5411 2.7967 2.7967 3.8887 4.7369 4.3377
H2 1.0947 1.7730 1.7730 2.1796 2.5116 2.5116 3.4925 3.8018 3.8018 4.6964 5.6385 4.9228
H3 1.0962 1.7730 1.7738 2.1811 3.0852 2.5314 2.8028 2.6100 3.1510 4.2060 4.9308 4.7920
H4 1.0962 1.7730 1.7738 2.1811 2.5314 3.0852 2.8028 3.1510 2.6100 4.2060 4.9308 4.7920
C5 1.5350 2.1796 2.1811 2.1811 1.0954 1.0954 1.5288 2.1816 2.1816 2.5242 3.5115 2.8138
H6 2.1719 2.5116 3.0852 2.5314 1.0954 1.7536 2.1502 3.0749 2.5246 2.7434 3.7735 2.7315
H7 2.1719 2.5116 2.5314 3.0852 1.0954 1.7536 2.1502 2.5246 3.0749 2.7434 3.7735 2.7315
C8 2.5411 3.4925 2.8028 2.8028 1.5288 2.1502 2.1502 1.1009 1.1009 1.5084 2.2027 2.4234
H9 2.7967 3.8018 2.6100 3.1510 2.1816 3.0749 2.5246 1.1009 1.7573 2.1251 2.4996 3.1206
H10 2.7967 3.8018 3.1510 2.6100 2.1816 2.5246 3.0749 1.1009 1.7573 2.1251 2.4996 3.1206
C11 3.8887 4.6964 4.2060 4.2060 2.5242 2.7434 2.7434 1.5084 2.1251 2.1251 1.1065 1.2268
H12 4.7369 5.6385 4.9308 4.9308 3.5115 3.7735 3.7735 2.2027 2.4996 2.4996 1.1065 2.0384
O13 4.3377 4.9228 4.7920 4.7920 2.8138 2.7315 2.7315 2.4234 3.1206 3.1206 1.2268 2.0384
Maximum atom distance is 5.6385Å 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 112.070 C5 C8 C11 112.415
C8 C11 O13 124.429
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 108.047 H2 C1 H4 108.047
H2 C1 C5 110.846 H3 C1 H4 108.016
H3 C1 C5 110.882 H4 C1 C5 110.882
C5 C8 H9 111.072 C5 C8 H10 111.072
H6 C5 H7 106.352 H6 C5 C8 108.922
H7 C5 C8 108.922 C8 C11 H12 113.898
H9 C8 H10 105.903 H9 C8 C11 108.049
H10 C8 C11 108.049 H12 C11 O13 121.673

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