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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5722 0.0000   0.5277 -0.2213 0.0000
C2 -1.0422 -0.3624 0.0000   -0.7372 -0.8210 0.0000
C3 -0.7512 -1.7197 0.0000   -1.8764 -0.0278 0.0000
C4 0.5782 -2.1496 0.0000   -1.7588 1.3644 0.0000
C5 1.6189 -1.2228 0.0000   -0.5017 1.9658 0.0000
C6 1.3285 0.1382 0.0000   0.6411 1.1717 0.0000
C7 -0.2898 2.0202 0.0000   1.7510 -1.0484 0.0000
O8 -1.4030 2.5025 0.0000   1.7653 -2.2615 0.0000
H9 0.6063 2.6751 0.0000   2.7014 -0.4753 0.0000
H10 -2.0650 -0.0013 0.0000   -0.7997 -1.9039 0.0000
H11 -1.5553 -2.4479 0.0000   -2.8589 -0.4877 0.0000
H12 0.8017 -3.2115 0.0000   -2.6516 1.9811 0.0000
H13 2.6495 -1.5611 0.0000   -0.4151 3.0470 0.0000
H14 2.1317 0.8702 0.0000   1.6268 1.6294 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3999 2.4119 2.7826 2.4173 1.3976 1.4766 2.3862 2.1885 2.1431 3.3971 3.8677 3.4016 2.1524
C2 1.3999 1.3881 2.4124 2.7967 2.4229 2.4985 2.8874 3.4559 1.0847 2.1477 3.3937 3.8814 3.4048
C3 2.4119 1.3881 1.3972 2.4217 2.7887 3.7682 4.2721 4.5996 2.1631 1.0848 2.1534 3.4044 3.8754
C4 2.7826 2.4124 1.3972 1.3935 2.4076 4.2591 5.0563 4.8247 3.4061 2.1542 1.0851 2.1532 3.3959
C5 2.4173 2.7967 2.4217 1.3935 1.3916 3.7630 4.7968 4.0273 3.8811 3.4024 2.1500 1.0846 2.1549
C6 1.3976 2.4229 2.7887 2.4076 1.3916 2.4821 3.6126 2.6377 3.3963 3.8735 3.3908 2.1523 1.0867
C7 1.4766 2.4985 3.7682 4.2591 3.7630 2.4821 1.2131 1.1099 2.6903 4.6438 5.3443 4.6330 2.6807
O8 2.3862 2.8874 4.2721 5.0563 4.7968 3.6126 1.2131 2.0166 2.5898 4.9527 6.1245 5.7388 3.8933
H9 2.1885 3.4559 4.5996 4.8247 4.0273 2.6377 1.1099 2.0166 3.7813 5.5603 5.8898 4.7031 2.3632
H10 2.1431 1.0847 2.1631 3.4061 3.8811 3.3963 2.6903 2.5898 3.7813 2.4991 4.3038 4.9658 4.2862
H11 3.3971 2.1477 1.0848 2.1542 3.4024 3.8735 4.6438 4.9527 5.5603 2.4991 2.4776 4.2972 4.9602
H12 3.8677 3.3937 2.1534 1.0851 2.1500 3.3908 5.3443 6.1245 5.8898 4.3038 2.4776 2.4775 4.2929
H13 3.4016 3.8814 3.4044 2.1532 1.0846 2.1523 4.6330 5.7388 4.7031 4.9658 4.2972 2.4775 2.4858
H14 2.1524 3.4048 3.8754 3.3959 2.1549 1.0867 2.6807 3.8933 2.3632 4.2862 4.9602 4.2929 2.4858
Maximum atom distance is 6.1245Å 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 119.787 C1 C6 C5 120.140
C1 C7 O8 124.743 C2 C1 C6 120.020
C2 C1 C7 120.567 C2 C3 C4 120.018
C3 C4 C5 120.395 C4 C5 C6 119.639
C6 C1 C7 119.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.670 C1 C6 H14 119.559
C1 C7 H9 114.844 C2 C3 H11 120.068
C3 C2 H10 121.543 C3 C4 H12 119.804
C4 C3 H11 119.914 C4 C5 H13 120.144
C5 C4 H12 119.800 C5 C6 H14 120.301
C6 C5 H13 120.217 O8 C7 H9 120.414

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