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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

CID/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5751 0.0000   0.5219 0.2416 0.0000
C2 -1.0126 -0.3851 0.0000   0.0759 -1.0807 0.0000
C3 -0.6868 -1.7347 0.0000   -1.2858 -1.3519 0.0000
C4 0.6544 -2.1262 0.0000   -2.2044 -0.2993 0.0000
C5 1.6659 -1.1674 0.0000   -1.7592 1.0214 0.0000
C6 1.3372 0.1863 0.0000   -0.3926 1.2918 0.0000
C7 -0.3722 2.0124 0.0000   1.9826 0.5076 0.0000
O8 -1.5273 2.4227 0.0000   2.8402 -0.3684 0.0000
H9 0.4817 2.7015 0.0000   2.2493 1.5719 0.0000
H10 -2.0397 -0.0509 0.0000   0.8106 -1.8724 0.0000
H11 -1.4670 -2.4813 0.0000   -1.6355 -2.3736 0.0000
H12 0.9088 -3.1760 0.0000   -3.2640 -0.5094 0.0000
H13 2.7014 -1.4738 0.0000   -2.4722 1.8325 0.0000
H14 2.1177 0.9364 0.0000   -0.0398 2.3151 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3954 2.4097 2.7794 2.4107 1.3926 1.4847 2.3972 2.1804 2.1336 3.3902 3.8596 3.3905 2.1483
C2 1.3954 1.3884 2.4104 2.7905 2.4183 2.4816 2.8546 3.4293 1.0801 2.1449 3.3884 3.8703 3.3978
C3 2.4097 1.3884 1.3971 2.4201 2.7905 3.7603 4.2416 4.5876 2.1600 1.0799 2.1502 3.3982 3.8729
C4 2.7794 2.4104 1.3971 1.3937 2.4112 4.2640 5.0450 4.8308 3.4007 2.1509 1.0802 2.1485 3.3942
C5 2.4107 2.7905 2.4201 1.3937 1.3931 3.7769 4.8048 4.0462 3.8702 3.3973 2.1466 1.0799 2.1518
C6 1.3926 2.4183 2.7905 2.4112 1.3931 2.5013 3.6341 2.6567 3.3852 3.8704 3.3896 2.1488 1.0824
C7 1.4847 2.4816 3.7603 4.2640 3.7769 2.5013 1.2258 1.0973 2.6529 4.6251 5.3442 4.6476 2.7124
O8 2.3972 2.8546 4.2416 5.0450 4.8048 3.6341 1.2258 2.0282 2.5262 4.9044 6.1058 5.7502 3.9364
H9 2.1804 3.4293 4.5876 4.8308 4.0462 2.6567 1.0973 2.0282 3.7328 5.5371 5.8931 4.7287 2.4067
H10 2.1336 1.0801 2.1600 3.4007 3.8702 3.3852 2.6529 2.5262 3.7328 2.4969 4.2965 4.9500 4.2730
H11 3.3902 2.1449 1.0799 2.1509 3.3973 3.8704 4.6251 4.9044 5.5371 2.4969 2.4753 4.2885 4.9528
H12 3.8596 3.3884 2.1502 1.0802 2.1466 3.3896 5.3442 6.1058 5.8931 4.2965 2.4753 2.4721 4.2864
H13 3.3905 3.8703 3.3982 2.1485 1.0799 2.1488 4.6476 5.7502 4.7287 4.9500 4.2885 2.4721 2.4799
H14 2.1483 3.3978 3.8729 3.3942 2.1518 1.0824 2.7124 3.9364 2.4067 4.2730 4.9528 4.2864 2.4799
Maximum atom distance is 6.1058Å 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 119.904 C1 C6 C5 119.856
C1 C7 O8 124.072 C2 C1 C6 120.315
C2 C1 C7 118.960 C2 C3 C4 119.844
C3 C4 C5 120.264 C4 C5 C6 119.816
C6 C1 C7 120.725
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.502 C1 C6 H14 119.930
C1 C7 H9 114.390 C2 C3 H11 120.164
C3 C2 H10 121.594 C3 C4 H12 119.893
C4 C3 H11 119.992 C4 C5 H13 120.055
C5 C4 H12 119.843 C5 C6 H14 120.213
C6 C5 H13 120.129 O8 C7 H9 121.537

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