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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5725 0.0000   0.5318 -0.2122 0.0000
C2 -1.0486 -0.3608 0.0000   -0.7237 -0.8403 0.0000
C3 -0.7649 -1.7210 0.0000   -1.8820 -0.0727 0.0000
C4 0.5645 -2.1603 0.0000   -1.7974 1.3248 0.0000
C5 1.6119 -1.2375 0.0000   -0.5521 1.9557 0.0000
C6 1.3285 0.1266 0.0000   0.6099 1.1870 0.0000
C7 -0.2752 2.0260 0.0000   1.7798 -1.0063 0.0000
O8 -1.3816 2.5321 0.0000   1.8399 -2.2215 0.0000
H9 0.6415 2.6630 0.0000   2.7111 -0.3909 0.0000
H10 -2.0709 0.0039 0.0000   -0.7637 -1.9250 0.0000
H11 -1.5737 -2.4458 0.0000   -2.8548 -0.5553 0.0000
H12 0.7817 -3.2246 0.0000   -2.7054 1.9210 0.0000
H13 2.6415 -1.5821 0.0000   -0.4906 3.0397 0.0000
H14 2.1353 0.8562 0.0000   1.5865 1.6660 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4038 2.4177 2.7905 2.4237 1.4014 1.4793 2.3976 2.1867 2.1476 3.4039 3.8767 3.4088 2.1540
C2 1.4038 1.3895 2.4166 2.8012 2.4266 2.5090 2.9120 3.4641 1.0854 2.1500 3.3987 3.8870 3.4086
C3 2.4177 1.3895 1.4000 2.4254 2.7922 3.7789 4.2976 4.6041 2.1637 1.0860 2.1570 3.4092 3.8798
C4 2.7905 2.4166 1.4000 1.3960 2.4112 4.2696 5.0799 4.8239 3.4102 2.1571 1.0862 2.1561 3.4010
C5 2.4237 2.8012 2.4254 1.3960 1.3932 3.7697 4.8135 4.0193 3.8864 3.4070 2.1536 1.0858 2.1581
C6 1.4014 2.4266 2.7922 2.4112 1.3932 2.4858 3.6237 2.6277 3.4017 3.8781 3.3955 2.1549 1.0877
C7 1.4793 2.5090 3.7789 4.2696 3.7697 2.4858 1.2167 1.1163 2.7043 4.6564 5.3559 4.6395 2.6793
O8 2.3976 2.9120 4.2976 5.0799 4.8135 3.6237 1.2167 2.0273 2.6204 4.9815 6.1497 5.7543 3.8958
H9 2.1867 3.4641 4.6041 4.8239 4.0193 2.6277 1.1163 2.0273 3.7984 5.5683 5.8892 4.6926 2.3443
H10 2.1476 1.0854 2.1637 3.4102 3.8864 3.4017 2.7043 2.6204 3.7984 2.4997 4.3082 4.9722 4.2917
H11 3.4039 2.1500 1.0860 2.1571 3.4070 3.8781 4.6564 4.9815 5.5683 2.4997 2.4808 4.3028 4.9658
H12 3.8767 3.3987 2.1570 1.0862 2.1536 3.3955 5.3559 6.1497 5.8892 4.3082 2.4808 2.4813 4.2994
H13 3.4088 3.8870 3.4092 2.1561 1.0858 2.1549 4.6395 5.7543 4.6926 4.9722 4.3028 2.4813 2.4902
H14 2.1540 3.4086 3.8798 3.4010 2.1581 1.0877 2.6793 3.8958 2.3443 4.2917 4.9658 4.2994 2.4902
Maximum atom distance is 6.1497Å 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 119.887 C1 C6 C5 120.287
C1 C7 O8 125.303 C2 C1 C6 119.776
C2 C1 C7 120.950 C2 C3 C4 120.070
C3 C4 C5 120.332 C4 C5 C6 119.648
C6 C1 C7 119.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.691 C1 C6 H14 119.323
C1 C7 H9 114.074 C2 C3 H11 120.078
C3 C2 H10 121.421 C3 C4 H12 119.823
C4 C3 H11 119.852 C4 C5 H13 120.113
C5 C4 H12 119.845 C5 C6 H14 120.390
C6 C5 H13 120.239 O8 C7 H9 120.623

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