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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

wB97X-D/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5670 0.0000   0.5220 -0.2214 0.0000
C2 -1.0382 -0.3616 0.0000   -0.7384 -0.8145 0.0000
C3 -0.7505 -1.7134 0.0000   -1.8704 -0.0218 0.0000
C4 0.5724 -2.1426 0.0000   -1.7489 1.3638 0.0000
C5 1.6092 -1.2219 0.0000   -0.4964 1.9585 0.0000
C6 1.3207 0.1338 0.0000   0.6390 1.1636 0.0000
C7 -0.2872 2.0183 0.0000   1.7458 -1.0527 0.0000
O8 -1.3889 2.4993 0.0000   1.7584 -2.2547 0.0000
H9 0.6120 2.6677 0.0000   2.6949 -0.4785 0.0000
H10 -2.0591 -0.0028 0.0000   -0.8067 -1.8945 0.0000
H11 -1.5534 -2.4384 0.0000   -2.8514 -0.4778 0.0000
H12 0.7938 -3.2020 0.0000   -2.6377 1.9813 0.0000
H13 2.6367 -1.5598 0.0000   -0.4062 3.0365 0.0000
H14 2.1228 0.8632 0.0000   1.6237 1.6171 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3929 2.4007 2.7694 2.4061 1.3900 1.4795 2.3797 2.1881 2.1364 3.3831 3.8517 3.3875 2.1433
C2 1.3929 1.3820 2.4013 2.7836 2.4104 2.4956 2.8823 3.4497 1.0821 2.1397 3.3800 3.8653 3.3900
C3 2.4007 1.3820 1.3908 2.4103 2.7752 3.7603 4.2608 4.5881 2.1537 1.0818 2.1450 3.3906 3.8593
C4 2.7694 2.4013 1.3908 1.3866 2.3962 4.2488 5.0393 4.8105 3.3917 2.1464 1.0823 2.1449 3.3821
C5 2.4061 2.7836 2.4103 1.3866 1.3860 3.7543 4.7786 4.0154 3.8655 3.3885 2.1415 1.0817 2.1474
C6 1.3900 2.4104 2.7752 2.3962 1.3860 2.4773 3.5969 2.6312 3.3825 3.8571 3.3772 2.1448 1.0841
C7 1.4795 2.4956 3.7603 4.2488 3.7543 2.4773 1.2021 1.1092 2.6878 4.6331 5.3311 4.6208 2.6725
O8 2.3797 2.8823 4.2608 5.0393 4.7786 3.5969 1.2021 2.0079 2.5903 4.9404 6.1048 5.7168 3.8741
H9 2.1881 3.4497 4.5881 4.8105 4.0154 2.6312 1.1092 2.0079 3.7771 5.5463 5.8726 4.6874 2.3535
H10 2.1364 1.0821 2.1537 3.3917 3.8655 3.3825 2.6878 2.5903 3.7771 2.4875 4.2865 4.9471 4.2706
H11 3.3831 2.1397 1.0818 2.1464 3.3885 3.8571 4.6331 4.9404 5.5463 2.4875 2.4683 4.2812 4.9411
H12 3.8517 3.3800 2.1450 1.0823 2.1415 3.3772 5.3311 6.1048 5.8726 4.2865 2.4683 2.4684 4.2769
H13 3.3875 3.8653 3.3906 2.1449 1.0817 2.1448 4.6208 5.7168 4.6874 4.9471 4.2812 2.4684 2.4769
H14 2.1433 3.3900 3.8593 3.3821 2.1474 1.0841 2.6725 3.8741 2.3535 4.2706 4.9411 4.2769 2.4769
Maximum atom distance is 6.1048Å 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 119.795 C1 C6 C5 120.171
C1 C7 O8 124.783 C2 C1 C6 120.029
C2 C1 C7 120.616 C2 C3 C4 119.992
C3 C4 C5 120.413 C4 C5 C6 119.598
C6 C1 C7 119.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.822 C1 C6 H14 119.556
C1 C7 H9 114.643 C2 C3 H11 120.065
C3 C2 H10 121.383 C3 C4 H12 119.778
C4 C3 H11 119.943 C4 C5 H13 120.182
C5 C4 H12 119.808 C5 C6 H14 120.272
C6 C5 H13 120.219 O8 C7 H9 120.574

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