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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5749 0.0000   0.5296 0.2238 0.0000
C2 -1.0363 -0.3697 0.0000   0.0629 -1.0985 0.0000
C3 -0.7341 -1.7273 0.0000   -1.3052 -1.3486 0.0000
C4 0.6012 -2.1470 0.0000   -2.2117 -0.2820 0.0000
C5 1.6358 -1.2091 0.0000   -1.7506 1.0361 0.0000
C6 1.3344 0.1522 0.0000   -0.3793 1.2884 0.0000
C7 -0.3135 2.0207 0.0000   1.9833 0.4979 0.0000
O8 -1.4423 2.4843 0.0000   2.8498 -0.3615 0.0000
H9 0.5727 2.6894 0.0000   2.2543 1.5745 0.0000
H10 -2.0616 -0.0153 0.0000   0.7885 -1.9049 0.0000
H11 -1.5327 -2.4621 0.0000   -1.6712 -2.3702 0.0000
H12 0.8339 -3.2073 0.0000   -3.2789 -0.4804 0.0000
H13 2.6696 -1.5387 0.0000   -2.4566 1.8600 0.0000
H14 2.1317 0.8911 0.0000   -0.0090 2.3105 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4022 2.4164 2.7876 2.4205 1.3997 1.4793 2.3929 2.1906 2.1444 3.4018 3.8730 3.4051 2.1550
C2 1.4022 1.3908 2.4167 2.8009 2.4275 2.4973 2.8827 3.4564 1.0847 2.1505 3.3985 3.8860 3.4097
C3 2.4164 1.3908 1.3998 2.4259 2.7948 3.7715 4.2707 4.6059 2.1663 1.0852 2.1562 3.4090 3.8819
C4 2.7876 2.4167 1.3998 1.3964 2.4133 4.2669 5.0621 4.8365 3.4110 2.1570 1.0855 2.1560 3.4018
C5 2.4205 2.8009 2.4259 1.3964 1.3943 3.7725 4.8080 4.0409 3.8854 3.4072 2.1530 1.0850 2.1580
C6 1.3997 2.4275 2.7948 2.4133 1.3943 2.4913 3.6261 2.6490 3.4000 3.8800 3.3965 2.1546 1.0871
C7 1.4793 2.4973 3.7715 4.2669 3.7725 2.4913 1.2204 1.1102 2.6834 4.6456 5.3524 4.6442 2.6935
O8 2.3929 2.8827 4.2707 5.0621 4.8080 3.6261 1.2204 2.0255 2.5751 4.9472 6.1299 5.7526 3.9131
H9 2.1906 3.4564 4.6059 4.8365 4.0409 2.6490 1.1102 2.0255 3.7755 5.5651 5.9024 4.7195 2.3800
H10 2.1444 1.0847 2.1663 3.4110 3.8854 3.4000 2.6834 2.5751 3.7755 2.5033 4.3096 4.9704 4.2901
H11 3.4018 2.1505 1.0852 2.1570 3.4072 3.8800 4.6456 4.9472 5.5651 2.5033 2.4811 4.3025 4.9671
H12 3.8730 3.3985 2.1562 1.0855 2.1530 3.3965 5.3524 6.1299 5.9024 4.3096 2.4811 2.4807 4.2990
H13 3.4051 3.8860 3.4090 2.1560 1.0850 2.1546 4.6442 5.7526 4.7195 4.9704 4.3025 2.4807 2.4887
H14 2.1550 3.4097 3.8819 3.4018 2.1580 1.0871 2.6935 3.9131 2.3800 4.2901 4.9671 4.2990 2.4887
Maximum atom distance is 6.1299Å 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 119.799 C1 C6 C5 120.065
C1 C7 O8 124.561 C2 C1 C6 120.073
C2 C1 C7 120.115 C2 C3 C4 119.999
C3 C4 C5 120.358 C4 C5 C6 119.706
C6 C1 C7 119.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.581 C1 C6 H14 119.600
C1 C7 H9 114.803 C2 C3 H11 120.072
C3 C2 H10 121.620 C3 C4 H12 119.826
C4 C3 H11 119.928 C4 C5 H13 120.124
C5 C4 H12 119.816 C5 C6 H14 120.335
C6 C5 H13 120.170 O8 C7 H9 120.636

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