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Geometry for C6H5CHO (benzaldehyde) 1A' CS

1910171554
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N

CCSD(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5769 0.0000   0.5346 -0.2169 0.0000
C2 -1.0378 -0.3723 0.0000   -0.7351 -0.8217 0.0000
C3 -0.7287 -1.7343 0.0000   -1.8810 -0.0233 0.0000
C4 0.6131 -2.1512 0.0000   -1.7630 1.3768 0.0000
C5 1.6477 -1.2062 0.0000   -0.4984 1.9803 0.0000
C6 1.3399 0.1603 0.0000   0.6522 1.1814 0.0000
C7 -0.3229 2.0276 0.0000   1.7576 -1.0614 0.0000
O8 -1.4630 2.4780 0.0000   1.7464 -2.2871 0.0000
H9 0.5557 2.7118 0.0000   2.7218 -0.5044 0.0000
H10 -2.0698 -0.0214 0.0000   -0.7979 -1.9100 0.0000
H11 -1.5287 -2.4755 0.0000   -2.8686 -0.4861 0.0000
H12 0.8505 -3.2159 0.0000   -2.6604 1.9969 0.0000
H13 2.6881 -1.5327 0.0000   -0.4099 3.0672 0.0000
H14 2.1397 0.9049 0.0000   1.6428 1.6426 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4064 2.4234 2.7962 2.4278 1.4032 1.4862 2.3988 2.2060 2.1546 3.4138 3.8870 3.4171 2.1647
C2 1.4064 1.3966 2.4269 2.8120 2.4366 2.5042 2.8819 3.4715 1.0900 2.1597 3.4134 3.9024 3.4245
C3 2.4234 1.3966 1.4050 2.4343 2.8051 3.7838 4.2759 4.6279 2.1755 1.0906 2.1653 3.4227 3.8978
C4 2.7962 2.4269 1.4050 1.4012 2.4230 4.2824 5.0734 4.8633 3.4255 2.1663 1.0908 2.1652 3.4161
C5 2.4278 2.8120 2.4343 1.4012 1.4007 3.7869 4.8218 4.0673 3.9017 3.4207 2.1620 1.0905 2.1676
C6 1.4032 2.4366 2.8051 2.4230 1.4007 2.5004 3.6370 2.6693 3.4146 3.8957 3.4114 2.1643 1.0927
C7 1.4862 2.5042 3.7838 4.2824 3.7869 2.5004 1.2258 1.1136 2.6926 4.6618 5.3732 4.6629 2.7065
O8 2.3988 2.8819 4.2759 5.0734 4.8218 3.6370 1.2258 2.0322 2.5720 4.9539 6.1459 5.7722 3.9311
H9 2.2060 3.4715 4.6279 4.8633 4.0673 2.6693 1.1136 2.0322 3.7900 5.5904 5.9350 4.7501 2.4029
H10 2.1546 1.0900 2.1755 3.4255 3.9017 3.4146 2.6926 2.5720 3.7900 2.5130 4.3281 4.9922 4.3102
H11 3.4138 2.1597 1.0906 2.1663 3.4207 3.8957 4.6618 4.9539 5.5904 2.5130 2.4917 4.3210 4.9884
H12 3.8870 3.4134 2.1653 1.0908 2.1620 3.4114 5.3732 6.1459 5.9350 4.3281 2.4917 2.4920 4.3177
H13 3.4171 3.9024 3.4227 2.1652 1.0905 2.1643 4.6629 5.7722 4.7501 4.9922 4.3210 2.4920 2.4986
H14 2.1647 3.4245 3.8978 3.4161 2.1676 1.0927 2.7065 3.9311 2.4029 4.3102 4.9884 4.3177 2.4986
Maximum atom distance is 6.1459Å between atoms O8 and H12.
picture of benzaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.662 C1 C6 C5 119.966
C1 C7 O8 124.105 C2 C1 C6 120.278
C2 C1 C7 119.900 C2 C3 C4 120.045
C3 C4 C5 120.333 C4 C5 C6 119.716
C6 C1 C7 119.821
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.771 C1 C6 H14 119.773
C1 C7 H9 115.358 C2 C3 H11 120.022
C3 C2 H10 121.567 C3 C4 H12 119.824
C4 C3 H11 119.933 C4 C5 H13 120.165
C5 C4 H12 119.843 C5 C6 H14 120.261
C6 C5 H13 120.119 O8 C7 H9 120.537

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