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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

CBS-Q


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5693 0.0000   0.5268 0.2158 0.0000
C2 -1.0335 -0.3650 0.0000   0.0540 -1.0948 0.0000
C3 -0.7412 -1.7161 0.0000   -1.3071 -1.3363 0.0000
C4 0.5842 -2.1390 0.0000   -2.2008 -0.2702 0.0000
C5 1.6166 -1.2137 0.0000   -1.7359 1.0358 0.0000
C6 1.3215 0.1416 0.0000   -0.3699 1.2765 0.0000
C7 -0.3064 2.0226 0.0000   1.9878 0.4831 0.0000
O8 -1.4003 2.4815 0.0000   2.8271 -0.3551 0.0000
H9 0.5738 2.6801 0.0000   2.2626 1.5468 0.0000
H10 -2.0520 -0.0164 0.0000   0.7626 -1.9051 0.0000
H11 -1.5382 -2.4414 0.0000   -1.6761 -2.3488 0.0000
H12 0.8098 -3.1933 0.0000   -3.2619 -0.4610 0.0000
H13 2.6418 -1.5451 0.0000   -2.4312 1.8589 0.0000
H14 2.1206 0.8669 0.0000   -0.0016 2.2909 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3932 2.4025 2.7706 2.4067 1.3889 1.4853 2.3701 2.1874 2.1340 3.3808 3.8487 3.3837 2.1414
C2 1.3932 1.3824 2.4009 2.7827 2.4089 2.4958 2.8700 3.4432 1.0765 2.1368 3.3760 3.8602 3.3862
C3 2.4025 1.3824 1.3912 2.4106 2.7758 3.7639 4.2490 4.5886 2.1464 1.0776 2.1419 3.3873 3.8551
C4 2.7706 2.4009 1.3912 1.3864 2.3968 4.2559 5.0286 4.8191 3.3845 2.1438 1.0781 2.1416 3.3759
C5 2.4067 2.7827 2.4106 1.3864 1.3871 3.7645 4.7703 4.0310 3.8590 3.3851 2.1376 1.0775 2.1409
C6 1.3889 2.4089 2.7758 2.3968 1.3871 2.4876 3.5893 2.6463 3.3772 3.8534 3.3739 2.1420 1.0792
C7 1.4853 2.4958 3.7639 4.2559 3.7645 2.4876 1.1862 1.0986 2.6842 4.6308 5.3340 4.6282 2.6881
O8 2.3701 2.8700 4.2490 5.0286 4.7703 3.5893 1.1862 1.9840 2.5815 4.9247 6.0899 5.7054 3.8734
H9 2.1874 3.4432 4.5886 4.8191 4.0310 2.6463 1.0986 1.9840 3.7637 5.5398 5.8781 4.7042 2.3833
H10 2.1340 1.0765 2.1464 3.3845 3.8590 3.3772 2.6842 2.5815 3.7637 2.4788 4.2758 4.9365 4.2651
H11 3.3808 2.1368 1.0776 2.1438 3.3851 3.8534 4.6308 4.9247 5.5398 2.4788 2.4655 4.2750 4.9327
H12 3.8487 3.3760 2.1419 1.0781 2.1376 3.3739 5.3340 6.0899 5.8781 4.2758 2.4655 2.4642 4.2665
H13 3.3837 3.8602 3.3873 2.1416 1.0775 2.1420 4.6282 5.7054 4.7042 4.9365 4.2750 2.4642 2.4678
H14 2.1414 3.3862 3.8551 3.3759 2.1409 1.0792 2.6881 3.8734 2.3833 4.2651 4.9327 4.2665 2.4678
Maximum atom distance is 6.0899Å 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 119.901 C1 C6 C5 120.217
C1 C7 O8 124.664 C2 C1 C6 119.955
C2 C1 C7 120.205 C2 C3 C4 119.910
C3 C4 C5 120.431 C4 C5 C6 119.586
C6 C1 C7 119.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.997 C1 C6 H14 119.836
C1 C7 H9 114.853 C2 C3 H11 120.092
C3 C2 H10 121.102 C3 C4 H12 119.782
C4 C3 H11 119.997 C4 C5 H13 120.217
C5 C4 H12 119.788 C5 C6 H14 119.947
C6 C5 H13 120.197 O8 C7 H9 120.483

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