return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5710 0.0000   0.5276 0.2181 0.0000
C2 -1.0325 -0.3662 0.0000   0.0560 -1.0941 0.0000
C3 -0.7376 -1.7175 0.0000   -1.3054 -1.3378 0.0000
C4 0.5895 -2.1388 0.0000   -2.2018 -0.2723 0.0000
C5 1.6204 -1.2110 0.0000   -1.7382 1.0348 0.0000
C6 1.3227 0.1453 0.0000   -0.3711 1.2779 0.0000
C7 -0.3113 2.0234 0.0000   1.9888 0.4854 0.0000
O8 -1.4099 2.4756 0.0000   2.8264 -0.3571 0.0000
H9 0.5712 2.6861 0.0000   2.2641 1.5541 0.0000
H10 -2.0550 -0.0172 0.0000   0.7692 -1.9057 0.0000
H11 -1.5362 -2.4469 0.0000   -1.6743 -2.3545 0.0000
H12 0.8178 -3.1966 0.0000   -3.2665 -0.4654 0.0000
H13 2.6500 -1.5415 0.0000   -2.4370 1.8601 0.0000
H14 2.1236 0.8745 0.0000   -0.0032 2.2966 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3944 2.4044 2.7731 2.4085 1.3895 1.4854 2.3697 2.1909 2.1375 3.3864 3.8553 3.3890 2.1452
C2 1.3944 1.3831 2.4027 2.7841 2.4101 2.4961 2.8667 3.4480 1.0804 2.1408 3.3815 3.8655 3.3912
C3 2.4044 1.3831 1.3924 2.4117 2.7775 3.7651 4.2466 4.5940 2.1509 1.0816 2.1464 3.3922 3.8606
C4 2.7731 2.4027 1.3924 1.3869 2.3988 4.2585 5.0289 4.8250 3.3904 2.1480 1.0821 2.1454 3.3813
C5 2.4085 2.7841 2.4117 1.3869 1.3885 3.7673 4.7721 4.0359 3.8644 3.3899 2.1416 1.0814 2.1453
C6 1.3895 2.4101 2.7775 2.3988 1.3885 2.4894 3.5913 2.6497 3.3816 3.8591 3.3797 2.1463 1.0831
C7 1.4854 2.4961 3.7651 4.2585 3.7673 2.4894 1.1880 1.1036 2.6841 4.6351 5.3407 4.6344 2.6924
O8 2.3697 2.8667 4.2466 5.0289 4.7721 3.5913 1.1880 1.9922 2.5749 4.9241 6.0939 5.7113 3.8793
H9 2.1909 3.4480 4.5940 4.8250 4.0359 2.6497 1.1036 1.9922 3.7690 5.5488 5.8879 4.7111 2.3858
H10 2.1375 1.0804 2.1509 3.3904 3.8644 3.3816 2.6841 2.5749 3.7690 2.4844 4.2850 4.9458 4.2727
H11 3.3864 2.1408 1.0816 2.1480 3.3899 3.8591 4.6351 4.9241 5.5488 2.4844 2.4706 4.2831 4.9423
H12 3.8553 3.3815 2.1464 1.0821 2.1416 3.3797 5.3407 6.0939 5.8879 4.2850 2.4706 2.4691 4.2753
H13 3.3890 3.8655 3.3922 2.1454 1.0814 2.1463 4.6344 5.7113 4.7111 4.9458 4.2831 2.4691 2.4726
H14 2.1452 3.3912 3.8606 3.3813 2.1453 1.0831 2.6924 3.8793 2.3858 4.2727 4.9423 4.2753 2.4726
Maximum atom distance is 6.0939Å 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 119.919 C1 C6 C5 120.219
C1 C7 O8 124.470 C2 C1 C6 119.930
C2 C1 C7 120.133 C2 C3 C4 119.924
C3 C4 C5 120.398 C4 C5 C6 119.611
C6 C1 C7 119.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.925 C1 C6 H14 119.843
C1 C7 H9 114.810 C2 C3 H11 120.095
C3 C2 H10 121.156 C3 C4 H12 119.793
C4 C3 H11 119.982 C4 C5 H13 120.217
C5 C4 H12 119.809 C5 C6 H14 119.938
C6 C5 H13 120.173 O8 C7 H9 120.721

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