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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

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5795 0.0000   0.5343 -0.2244 0.0000
C2 -1.0326 -0.3981 0.0000   -0.7669 -0.7979 0.0000
C3 -0.7108 -1.7745 0.0000   -1.9113 0.0318 0.0000
C4 0.6468 -2.1842 0.0000   -1.7633 1.4422 0.0000
C5 1.6798 -1.2150 0.0000   -0.4697 2.0193 0.0000
C6 1.3577 0.1631 0.0000   0.6762 1.1886 0.0000
C7 -0.3524 2.0758 0.0000   1.7773 -1.1288 0.0000
O8 -1.5341 2.5292 0.0000   1.7378 -2.3938 0.0000
H9 0.5479 2.7500 0.0000   2.7476 -0.5598 0.0000
H10 -2.0829 -0.0638 0.0000   -0.8654 -1.8956 0.0000
H11 -1.5130 -2.5290 0.0000   -2.9175 -0.4156 0.0000
H12 0.8979 -3.2562 0.0000   -2.6544 2.0888 0.0000
H13 2.7337 -1.5340 0.0000   -0.3557 3.1145 0.0000
H14 2.1587 0.9199 0.0000   1.6841 1.6340 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4220 2.4590 2.8384 2.4581 1.4201 1.5372 2.4809 2.2386 2.1800 3.4571 3.9394 3.4555 2.1854
C2 1.4220 1.4136 2.4517 2.8328 2.4553 2.5656 2.9699 3.5225 1.1021 2.1844 3.4491 3.9339 3.4527
C3 2.4590 1.4136 1.4181 2.4552 2.8343 3.8669 4.3817 4.6963 2.1929 1.1012 2.1871 3.4530 3.9362
C4 2.8384 2.4517 1.4181 1.4165 2.4527 4.3756 5.1935 4.9352 3.4565 2.1871 1.1010 2.1859 3.4527
C5 2.4581 2.8328 2.4552 1.4165 1.4153 3.8678 4.9344 4.1235 3.9349 3.4526 2.1858 1.1011 2.1880
C6 1.4201 2.4553 2.8343 2.4527 1.4153 2.5657 3.7364 2.7107 3.4481 3.9355 3.4501 2.1849 1.1019
C7 1.5372 2.5656 3.8669 4.3756 3.8678 2.5657 1.2657 1.1248 2.7517 4.7487 5.4766 4.7492 2.7644
O8 2.4809 2.9699 4.3817 5.1935 4.9344 3.7364 1.2657 2.0936 2.6504 5.0582 6.2758 5.8927 4.0282
H9 2.2386 3.5225 4.6963 4.9352 4.1235 2.7107 1.1248 2.0936 3.8520 5.6670 6.0164 4.8095 2.4381
H10 2.1800 1.1021 2.1929 3.4565 3.9349 3.4481 2.7517 2.6504 3.8520 2.5302 4.3677 5.0360 4.3541
H11 3.4571 2.1844 1.1012 2.1871 3.4526 3.9355 4.7487 5.0582 5.6670 2.5302 2.5182 4.3617 5.0374
H12 3.9394 3.4491 2.1871 1.1010 2.1858 3.4501 5.4766 6.2758 6.0164 4.3677 2.5182 2.5172 4.3622
H13 3.4555 3.9339 3.4530 2.1859 1.1011 2.1849 4.7492 5.8927 4.8095 5.0360 4.3617 2.5172 2.5204
H14 2.1854 3.4527 3.9362 3.4527 2.1880 1.1019 2.7644 4.0282 2.4381 4.3541 5.0374 4.3622 2.5204
Maximum atom distance is 6.2758Å 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 120.272 C1 C6 C5 120.205
C1 C7 O8 124.249 C2 C1 C6 119.520
C2 C1 C7 120.176 C2 C3 C4 119.953
C3 C4 C5 120.033 C4 C5 C6 120.018
C6 C1 C7 120.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.915 C1 C6 H14 119.577
C1 C7 H9 113.576 C2 C3 H11 120.087
C3 C2 H10 120.813 C3 C4 H12 119.979
C4 C3 H11 119.960 C4 C5 H13 119.989
C5 C4 H12 119.988 C5 C6 H14 120.218
C6 C5 H13 119.994 O8 C7 H9 122.176

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