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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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5730 0.0000   0.5268 -0.2253 0.0000
C2 -1.0443 -0.3642 0.0000   -0.7455 -0.8170 0.0000
C3 -0.7464 -1.7261 0.0000   -1.8806 -0.0075 0.0000
C4 0.5877 -2.1566 0.0000   -1.7518 1.3884 0.0000
C5 1.6279 -1.2219 0.0000   -0.4833 1.9772 0.0000
C6 1.3345 0.1441 0.0000   0.6572 1.1703 0.0000
C7 -0.2919 2.0236 0.0000   1.7458 -1.0641 0.0000
O8 -1.4238 2.5056 0.0000   1.7439 -2.2944 0.0000
H9 0.5949 2.6831 0.0000   2.7009 -0.5081 0.0000
H10 -2.0676 -0.0094 0.0000   -0.8216 -1.8974 0.0000
H11 -1.5480 -2.4545 0.0000   -2.8655 -0.4581 0.0000
H12 0.8140 -3.2159 0.0000   -2.6367 2.0130 0.0000
H13 2.6579 -1.5564 0.0000   -0.3859 3.0558 0.0000
H14 2.1348 0.8769 0.0000   1.6457 1.6180 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4032 2.4172 2.7921 2.4231 1.4017 1.4797 2.4005 2.1924 2.1481 3.4003 3.8753 3.4057 2.1563
C2 1.4032 1.3941 2.4241 2.8065 2.4325 2.5036 2.8948 3.4603 1.0831 2.1501 3.4037 3.8894 3.4127
C3 2.4172 1.3941 1.4018 2.4272 2.7978 3.7772 4.2856 4.6088 2.1664 1.0831 2.1573 3.4085 3.8828
C4 2.7921 2.4241 1.4018 1.3985 2.4188 4.2718 5.0776 4.8397 3.4149 2.1563 1.0832 2.1555 3.4052
C5 2.4231 2.8065 2.4272 1.3985 1.3971 3.7708 4.8174 4.0393 3.8894 3.4067 2.1537 1.0830 2.1591
C6 1.4017 2.4325 2.7978 2.4188 1.3971 2.4856 3.6311 2.6446 3.4056 3.8808 3.4000 2.1547 1.0851
C7 1.4797 2.5036 3.7772 4.2718 3.7708 2.4856 1.2302 1.1052 2.6993 4.6509 5.3550 4.6387 2.6840
O8 2.4005 2.8948 4.2856 5.0776 4.8174 3.6311 1.2302 2.0265 2.5960 4.9616 6.1435 5.7585 3.9136
H9 2.1924 3.4603 4.6088 4.8397 4.0393 2.6446 1.1052 2.0265 3.7866 5.5666 5.9031 4.7148 2.3736
H10 2.1481 1.0831 2.1664 3.4149 3.8894 3.4056 2.6993 2.5960 3.7866 2.4998 4.3111 4.9723 4.2948
H11 3.4003 2.1501 1.0831 2.1563 3.4067 3.8808 4.6509 4.9616 5.5666 2.4998 2.4816 4.3007 4.9659
H12 3.8753 3.4037 2.1573 1.0832 2.1537 3.4000 5.3550 6.1435 5.9031 4.3111 2.4816 2.4807 4.3006
H13 3.4057 3.8894 3.4085 2.1555 1.0830 2.1547 4.6387 5.7585 4.7148 4.9723 4.3007 2.4807 2.4888
H14 2.1563 3.4127 3.8828 3.4052 2.1591 1.0851 2.6840 3.9136 2.3736 4.2948 4.9659 4.3006 2.4888
Maximum atom distance is 6.1435Å 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 119.564 C1 C6 C5 119.942
C1 C7 O8 124.442 C2 C1 C6 120.276
C2 C1 C7 120.527 C2 C3 C4 120.224
C3 C4 C5 120.175 C4 C5 C6 119.820
C6 C1 C7 119.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.969 C1 C6 H14 119.700
C1 C7 H9 115.258 C2 C3 H11 119.918
C3 C2 H10 121.467 C3 C4 H12 119.942
C4 C3 H11 119.858 C4 C5 H13 120.066
C5 C4 H12 119.883 C5 C6 H14 120.358
C6 C5 H13 120.115 O8 C7 H9 120.299

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