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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

B2PLYP=FULLultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5703 0.0000   0.5285 0.2141 0.0000
C2 -1.0411 -0.3632 0.0000   0.0543 -1.1013 0.0000
C3 -0.7502 -1.7189 0.0000   -1.3114 -1.3407 0.0000
C4 0.5772 -2.1494 0.0000   -2.2089 -0.2720 0.0000
C5 1.6161 -1.2234 0.0000   -1.7407 1.0385 0.0000
C6 1.3266 0.1363 0.0000   -0.3717 1.2807 0.0000
C7 -0.2886 2.0203 0.0000   1.9808 0.4910 0.0000
O8 -1.4006 2.5065 0.0000   2.8490 -0.3570 0.0000
H9 0.6077 2.6698 0.0000   2.2463 1.5657 0.0000
H10 -2.0619 -0.0057 0.0000   0.7689 -1.9132 0.0000
H11 -1.5520 -2.4450 0.0000   -1.6833 -2.3564 0.0000
H12 0.7998 -3.2082 0.0000   -3.2737 -0.4633 0.0000
H13 2.6436 -1.5609 0.0000   -2.4393 1.8641 0.0000
H14 2.1278 0.8659 0.0000   0.0036 2.2972 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3983 2.4089 2.7802 2.4144 1.3958 1.4784 2.3897 2.1857 2.1409 3.3912 3.8622 3.3957 2.1482
C2 1.3983 1.3866 2.4103 2.7930 2.4198 2.4994 2.8921 3.4522 1.0816 2.1436 3.3887 3.8745 3.3989
C3 2.4089 1.3866 1.3955 2.4176 2.7848 3.7675 4.2752 4.5940 2.1577 1.0817 2.1495 3.3975 3.8683
C4 2.7802 2.4103 1.3955 1.3916 2.4054 4.2586 5.0586 4.8193 3.4001 2.1496 1.0819 2.1485 3.3906
C5 2.4144 2.7930 2.4176 1.3916 1.3902 3.7616 4.7972 4.0217 3.8744 3.3954 2.1461 1.0815 2.1510
C6 1.3958 2.4198 2.7848 2.4054 1.3902 2.4816 3.6133 2.6335 3.3915 3.8664 3.3858 2.1483 1.0836
C7 1.4784 2.4994 3.7675 4.2586 3.7616 2.4816 1.2137 1.1069 2.6924 4.6405 5.3405 4.6285 2.6780
O8 2.3897 2.8921 4.2752 5.0586 4.7972 3.6133 1.2137 2.0150 2.5978 4.9538 6.1237 5.7358 3.8912
H9 2.1857 3.4522 4.5940 4.8193 4.0217 2.6335 1.1069 2.0150 3.7796 5.5520 5.8812 4.6951 2.3590
H10 2.1409 1.0816 2.1577 3.4001 3.8744 3.3915 2.6924 2.5978 3.7796 2.4920 4.2948 4.9559 4.2794
H11 3.3912 2.1436 1.0817 2.1496 3.3954 3.8664 4.6405 4.9538 5.5520 2.4920 2.4725 4.2877 4.9500
H12 3.8622 3.3887 2.1495 1.0819 2.1461 3.3858 5.3405 6.1237 5.8812 4.2948 2.4725 2.4725 4.2850
H13 3.3957 3.8745 3.3975 2.1485 1.0815 2.1483 4.6285 5.7358 4.6951 4.9559 4.2877 2.4725 2.4810
H14 2.1482 3.3989 3.8683 3.3906 2.1510 1.0836 2.6780 3.8912 2.3590 4.2794 4.9500 4.2850 2.4810
Maximum atom distance is 6.1237Å 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 119.769 C1 C6 C5 120.131
C1 C7 O8 124.876 C2 C1 C6 120.009
C2 C1 C7 120.621 C2 C3 C4 120.078
C3 C4 C5 120.320 C4 C5 C6 119.693
C6 C1 C7 119.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.822 C1 C6 H14 119.568
C1 C7 H9 114.675 C2 C3 H11 120.054
C3 C2 H10 121.409 C3 C4 H12 119.837
C4 C3 H11 119.868 C4 C5 H13 120.104
C5 C4 H12 119.843 C5 C6 H14 120.300
C6 C5 H13 120.203 O8 C7 H9 120.449

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