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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=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5669 0.0000   0.5218 -0.2215 0.0000
C2 -1.0331 -0.3620 0.0000   -0.7369 -0.8095 0.0000
C3 -0.7430 -1.7124 0.0000   -1.8666 -0.0147 0.0000
C4 0.5806 -2.1384 0.0000   -1.7414 1.3701 0.0000
C5 1.6129 -1.2139 0.0000   -0.4871 1.9590 0.0000
C6 1.3184 0.1402 0.0000   0.6443 1.1587 0.0000
C7 -0.2939 2.0119 0.0000   1.7370 -1.0568 0.0000
O8 -1.4010 2.4865 0.0000   1.7413 -2.2613 0.0000
H9 0.5925 2.6624 0.0000   2.6822 -0.4951 0.0000
H10 -2.0476 -0.0060 0.0000   -0.8057 -1.8824 0.0000
H11 -1.5394 -2.4350 0.0000   -2.8430 -0.4654 0.0000
H12 0.8044 -3.1905 0.0000   -2.6225 1.9872 0.0000
H13 2.6356 -1.5458 0.0000   -0.3929 3.0301 0.0000
H14 2.1118 0.8691 0.0000   1.6252 1.6042 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3893 2.3973 2.7669 2.4026 1.3857 1.4746 2.3765 2.1776 2.1262 3.3736 3.8426 3.3779 2.1333
C2 1.3893 1.3812 2.3999 2.7797 2.4045 2.4863 2.8722 3.4335 1.0751 2.1339 3.3730 3.8550 3.3772
C3 2.3973 1.3812 1.3905 2.4080 2.7716 3.7513 4.2502 4.5741 2.1480 1.0754 2.1399 3.3828 3.8489
C4 2.7669 2.3999 1.3905 1.3857 2.3951 4.2414 5.0316 4.8007 3.3844 2.1407 1.0757 2.1387 3.3748
C5 2.4026 2.7797 2.4080 1.3857 1.3858 3.7472 4.7725 4.0084 3.8546 3.3805 2.1356 1.0753 2.1419
C6 1.3857 2.4045 2.7716 2.3951 1.3858 2.4703 3.5917 2.6245 3.3691 3.8469 3.3702 2.1396 1.0773
C7 1.4746 2.4863 3.7513 4.2414 3.7472 2.4703 1.2046 1.0995 2.6734 4.6180 5.3171 4.6086 2.6633
O8 2.3765 2.8722 4.2502 5.0316 4.7725 3.5917 1.2046 2.0012 2.5750 4.9235 6.0904 5.7056 3.8673
H9 2.1776 3.4335 4.5741 4.8007 4.0084 2.6245 1.0995 2.0012 3.7536 5.5252 5.8567 4.6779 2.3504
H10 2.1262 1.0751 2.1480 3.3844 3.8546 3.3691 2.6734 2.5750 3.7536 2.4816 4.2749 4.9298 4.2504
H11 3.3736 2.1339 1.0754 2.1407 3.3805 3.8469 4.6180 4.9235 5.5252 2.4816 2.4625 4.2687 4.9242
H12 3.8426 3.3730 2.1399 1.0757 2.1356 3.3702 5.3171 6.0904 5.8567 4.2749 2.4625 2.4615 4.2649
H13 3.3779 3.8550 3.3828 2.1387 1.0753 2.1396 4.6086 5.7056 4.6779 4.9298 4.2687 2.4615 2.4710
H14 2.1333 3.3772 3.8489 3.3748 2.1419 1.0773 2.6633 3.8673 2.3504 4.2504 4.9242 4.2649 2.4710
Maximum atom distance is 6.0904Å 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 119.837 C1 C6 C5 120.201
C1 C7 O8 124.705 C2 C1 C6 120.108
C2 C1 C7 120.462 C2 C3 C4 119.962
C3 C4 C5 120.315 C4 C5 C6 119.577
C6 C1 C7 119.430
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.702 C1 C6 H14 119.497
C1 C7 H9 114.777 C2 C3 H11 120.095
C3 C2 H10 121.461 C3 C4 H12 119.843
C4 C3 H11 119.943 C4 C5 H13 120.177
C5 C4 H12 119.842 C5 C6 H14 120.301
C6 C5 H13 120.245 O8 C7 H9 120.518

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