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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5707 0.0000   0.5285 0.2153 0.0000
C2 -1.0395 -0.3635 0.0000   0.0555 -1.0998 0.0000
C3 -0.7480 -1.7186 0.0000   -1.3094 -1.3411 0.0000
C4 0.5799 -2.1472 0.0000   -2.2073 -0.2730 0.0000
C5 1.6178 -1.2207 0.0000   -1.7408 1.0377 0.0000
C6 1.3262 0.1384 0.0000   -0.3722 1.2804 0.0000
C7 -0.2920 2.0188 0.0000   1.9798 0.4912 0.0000
O8 -1.4044 2.5007 0.0000   2.8457 -0.3572 0.0000
H9 0.6038 2.6685 0.0000   2.2435 1.5659 0.0000
H10 -2.0585 -0.0047 0.0000   0.7723 -1.9081 0.0000
H11 -1.5481 -2.4447 0.0000   -1.6800 -2.3560 0.0000
H12 0.8033 -3.2046 0.0000   -3.2709 -0.4650 0.0000
H13 2.6444 -1.5568 0.0000   -2.4394 1.8617 0.0000
H14 2.1245 0.8693 0.0000   0.0036 2.2955 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3976 2.4084 2.7791 2.4137 1.3949 1.4773 2.3869 2.1830 2.1374 3.3895 3.8598 3.3940 2.1454
C2 1.3976 1.3861 2.4091 2.7921 2.4184 2.4969 2.8873 3.4487 1.0803 2.1424 3.3864 3.8724 3.3957
C3 2.4084 1.3861 1.3953 2.4176 2.7840 3.7651 4.2700 4.5906 2.1575 1.0804 2.1482 3.3963 3.8663
C4 2.7791 2.4091 1.3953 1.3913 2.4044 4.2563 5.0537 4.8158 3.3987 2.1487 1.0808 2.1473 3.3890
C5 2.4137 2.7921 2.4176 1.3913 1.3900 3.7606 4.7939 4.0192 3.8721 3.3943 2.1447 1.0803 2.1505
C6 1.3949 2.4184 2.7840 2.4044 1.3900 2.4809 3.6107 2.6312 3.3877 3.8645 3.3837 2.1474 1.0823
C7 1.4773 2.4969 3.7651 4.2563 3.7606 2.4809 1.2122 1.1066 2.6861 4.6369 5.3371 4.6269 2.6760
O8 2.3869 2.8873 4.2700 5.0537 4.7939 3.6107 1.2122 2.0152 2.5893 4.9474 6.1176 5.7320 3.8877
H9 2.1830 3.4487 4.5906 4.8158 4.0192 2.6312 1.1066 2.0152 3.7727 5.5475 5.8765 4.6922 2.3558
H10 2.1374 1.0803 2.1575 3.3987 3.8721 3.3877 2.6861 2.5893 3.7727 2.4928 4.2930 4.9524 4.2733
H11 3.3895 2.1424 1.0804 2.1487 3.3943 3.8645 4.6369 4.9474 5.5475 2.4928 2.4712 4.2855 4.9468
H12 3.8598 3.3864 2.1482 1.0808 2.1447 3.3837 5.3371 6.1176 5.8765 4.2930 2.4712 2.4709 4.2828
H13 3.3940 3.8724 3.3963 2.1473 1.0803 2.1474 4.6269 5.7320 4.6922 4.9524 4.2855 2.4709 2.4812
H14 2.1454 3.3957 3.8663 3.3890 2.1505 1.0823 2.6760 3.8877 2.3558 4.2733 4.9468 4.2828 2.4812
Maximum atom distance is 6.1176Å 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 119.806 C1 C6 C5 120.161
C1 C7 O8 124.821 C2 C1 C6 120.001
C2 C1 C7 120.544 C2 C3 C4 120.030
C3 C4 C5 120.355 C4 C5 C6 119.649
C6 C1 C7 119.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.654 C1 C6 H14 119.467
C1 C7 H9 114.549 C2 C3 H11 120.083
C3 C2 H10 121.541 C3 C4 H12 119.820
C4 C3 H11 119.888 C4 C5 H13 120.118
C5 C4 H12 119.825 C5 C6 H14 120.372
C6 C5 H13 120.234 O8 C7 H9 120.630

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