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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

MP2=FULL/cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5673 0.0000   0.5235 -0.2185 0.0000
C2 -1.0373 -0.3599 0.0000   -0.7318 -0.8186 0.0000
C3 -0.7454 -1.7115 0.0000   -1.8665 -0.0285 0.0000
C4 0.5776 -2.1400 0.0000   -1.7524 1.3574 0.0000
C5 1.6120 -1.2156 0.0000   -0.5008 1.9559 0.0000
C6 1.3223 0.1396 0.0000   0.6382 1.1665 0.0000
C7 -0.2878 2.0103 0.0000   1.7443 -1.0400 0.0000
O8 -1.4010 2.4891 0.0000   1.7572 -2.2518 0.0000
H9 0.6037 2.6585 0.0000   2.6859 -0.4671 0.0000
H10 -2.0538 0.0001 0.0000   -0.7911 -1.8953 0.0000
H11 -1.5439 -2.4358 0.0000   -2.8425 -0.4864 0.0000
H12 0.8004 -3.1950 0.0000   -2.6401 1.9695 0.0000
H13 2.6363 -1.5514 0.0000   -0.4160 3.0304 0.0000
H14 2.1173 0.8707 0.0000   1.6192 1.6185 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3913 2.3975 2.7682 2.4036 1.3898 1.4714 2.3783 2.1767 2.1307 3.3767 3.8465 3.3821 2.1389
C2 1.3913 1.3827 2.4035 2.7840 2.4119 2.4859 2.8721 3.4357 1.0784 2.1368 3.3786 3.8619 3.3861
C3 2.3975 1.3827 1.3907 2.4089 2.7752 3.7498 4.2514 4.5735 2.1544 1.0781 2.1425 3.3854 3.8552
C4 2.7682 2.4035 1.3907 1.3872 2.3982 4.2396 5.0342 4.7987 3.3918 2.1420 1.0783 2.1412 3.3816
C5 2.4036 2.7840 2.4089 1.3872 1.3858 3.7438 4.7752 4.0032 3.8621 3.3835 2.1393 1.0779 2.1467
C6 1.3898 2.4119 2.7752 2.3982 1.3858 2.4682 3.5968 2.6195 3.3790 3.8532 3.3752 2.1414 1.0801
C7 1.4714 2.4859 3.7498 4.2396 3.7438 2.4682 1.2118 1.1023 2.6757 4.6201 5.3179 4.6082 2.6615
O8 2.3783 2.8721 4.2514 5.0342 4.7752 3.5968 1.2118 2.0119 2.5731 4.9269 6.0955 5.7118 3.8727
H9 2.1767 3.4357 4.5735 4.7987 4.0032 2.6195 1.1023 2.0119 3.7590 5.5285 5.8569 4.6749 2.3425
H10 2.1307 1.0784 2.1544 3.3918 3.8621 3.3790 2.6757 2.5731 3.7590 2.4886 4.2843 4.9400 4.2610
H11 3.3767 2.1368 1.0781 2.1420 3.3835 3.8532 4.6201 4.9269 5.5285 2.4886 2.4642 4.2727 4.9333
H12 3.8465 3.3786 2.1425 1.0783 2.1393 3.3752 5.3179 6.0955 5.8569 4.2843 2.4642 2.4641 4.2736
H13 3.3821 3.8619 3.3854 2.1412 1.0779 2.1414 4.6082 5.7118 4.6749 4.9400 4.2727 2.4641 2.4770
H14 2.1389 3.3861 3.8552 3.3816 2.1467 1.0801 2.6615 3.8727 2.3425 4.2610 4.9333 4.2736 2.4770
Maximum atom distance is 6.0955Å 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 119.605 C1 C6 C5 119.989
C1 C7 O8 124.551 C2 C1 C6 120.283
C2 C1 C7 120.513 C2 C3 C4 120.138
C3 C4 C5 120.263 C4 C5 C6 119.722
C6 C1 C7 119.204
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.704 C1 C6 H14 119.473
C1 C7 H9 114.742 C2 C3 H11 120.022
C3 C2 H10 121.691 C3 C4 H12 119.878
C4 C3 H11 119.839 C4 C5 H13 120.067
C5 C4 H12 119.859 C5 C6 H14 120.538
C6 C5 H13 120.211 O8 C7 H9 120.708

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