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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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5663 0.0000   0.5247 0.2133 0.0000
C2 -1.0322 -0.3644 0.0000   0.0511 -1.0935 0.0000
C3 -0.7421 -1.7113 0.0000   -1.3059 -1.3319 0.0000
C4 0.5794 -2.1346 0.0000   -2.1957 -0.2671 0.0000
C5 1.6095 -1.2137 0.0000   -1.7304 1.0340 0.0000
C6 1.3165 0.1384 0.0000   -0.3676 1.2717 0.0000
C7 -0.3011 2.0191 0.0000   1.9838 0.4814 0.0000
O8 -1.3909 2.4813 0.0000   2.8224 -0.3541 0.0000
H9 0.5836 2.6696 0.0000   2.2533 1.5460 0.0000
H10 -2.0475 -0.0142 0.0000   0.7579 -1.9021 0.0000
H11 -1.5376 -2.4344 0.0000   -1.6762 -2.3411 0.0000
H12 0.8030 -3.1867 0.0000   -3.2545 -0.4562 0.0000
H13 2.6319 -1.5453 0.0000   -2.4227 1.8562 0.0000
H14 2.1138 0.8620 0.0000   0.0026 2.2828 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3899 2.3955 2.7624 2.3998 1.3843 1.4836 2.3668 2.1828 2.1282 3.3718 3.8380 3.3743 2.1343
C2 1.3899 1.3778 2.3939 2.7749 2.4019 2.4931 2.8683 3.4375 1.0740 2.1308 3.3665 3.8497 3.3766
C3 2.3955 1.3778 1.3877 2.4037 2.7675 3.7564 4.2426 4.5772 2.1411 1.0750 2.1364 3.3781 3.8442
C4 2.7624 2.3939 1.3877 1.3818 2.3895 4.2460 5.0189 4.8043 3.3759 2.1381 1.0756 2.1354 3.3666
C5 2.3998 2.7749 2.4037 1.3818 1.3834 3.7551 4.7598 4.0165 3.8487 3.3756 2.1315 1.0748 2.1361
C6 1.3843 2.4019 2.7675 2.3895 1.3834 2.4807 3.5804 2.6352 3.3674 3.8425 3.3645 2.1366 1.0767
C7 1.4836 2.4931 3.7564 4.2460 3.7551 2.4807 1.1838 1.0982 2.6803 4.6220 5.3216 4.6160 2.6777
O8 2.3668 2.8683 4.2426 5.0189 4.7598 3.5804 1.1838 1.9835 2.5805 4.9179 6.0778 5.6918 3.8607
H9 2.1828 3.4375 4.5772 4.8043 4.0165 2.6352 1.0982 1.9835 3.7584 5.5273 5.8605 4.6863 2.3683
H10 2.1282 1.0740 2.1411 3.3759 3.8487 3.3674 2.6803 2.5805 3.7584 2.4733 4.2650 4.9235 4.2525
H11 3.3718 2.1308 1.0750 2.1381 3.3756 3.8425 4.6220 4.9179 5.5273 2.4733 2.4585 4.2632 4.9192
H12 3.8380 3.3665 2.1364 1.0756 2.1315 3.3645 5.3216 6.0778 5.8605 4.2650 2.4585 2.4574 4.2557
H13 3.3743 3.8497 3.3781 2.1354 1.0748 2.1366 4.6160 5.6918 4.6863 4.9235 4.2632 2.4574 2.4625
H14 2.1343 3.3766 3.8442 3.3666 2.1361 1.0767 2.6777 3.8607 2.3683 4.2525 4.9192 4.2557 2.4625
Maximum atom distance is 6.0778Å 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 119.886 C1 C6 C5 120.237
C1 C7 O8 124.693 C2 C1 C6 119.949
C2 C1 C7 120.333 C2 C3 C4 119.917
C3 C4 C5 120.441 C4 C5 C6 119.570
C6 C1 C7 119.718
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.925 C1 C6 H14 119.762
C1 C7 H9 114.618 C2 C3 H11 120.114
C3 C2 H10 121.189 C3 C4 H12 119.758
C4 C3 H11 119.968 C4 C5 H13 120.228
C5 C4 H12 119.801 C5 C6 H14 120.001
C6 C5 H13 120.202 O8 C7 H9 120.689

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