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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

HF/cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5645 0.0000   0.5228 -0.2129 0.0000
C2 -1.0354 -0.3606 0.0000   -0.7246 -0.8229 0.0000
C3 -0.7512 -1.7072 0.0000   -1.8644 -0.0518 0.0000
C4 0.5671 -2.1370 0.0000   -1.7653 1.3313 0.0000
C5 1.5997 -1.2221 0.0000   -0.5284 1.9425 0.0000
C6 1.3127 0.1304 0.0000   0.6159 1.1665 0.0000
C7 -0.2865 2.0193 0.0000   1.7621 -1.0271 0.0000
O8 -1.3696 2.4933 0.0000   1.7925 -2.2089 0.0000
H9 0.6008 2.6605 0.0000   2.6906 -0.4471 0.0000
H10 -2.0478 -0.0099 0.0000   -0.7817 -1.8928 0.0000
H11 -1.5483 -2.4245 0.0000   -2.8295 -0.5194 0.0000
H12 0.7848 -3.1876 0.0000   -2.6561 1.9292 0.0000
H13 2.6182 -1.5571 0.0000   -0.4544 3.0121 0.0000
H14 2.1116 0.8481 0.0000   1.5820 1.6357 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3885 2.3927 2.7604 2.3981 1.3826 1.4828 2.3656 2.1804 2.1269 3.3663 3.8333 3.3699 2.1306
C2 1.3885 1.3762 2.3924 2.7723 2.3989 2.4950 2.8734 3.4357 1.0715 2.1267 3.3623 3.8445 3.3712
C3 2.3927 1.3762 1.3866 2.4005 2.7634 3.7554 4.2457 4.5721 2.1358 1.0724 2.1334 3.3728 3.8374
C4 2.7604 2.3924 1.3866 1.3797 2.3869 4.2431 5.0191 4.7976 3.3708 2.1348 1.0729 2.1316 3.3611
C5 2.3981 2.7723 2.4005 1.3797 1.3826 3.7503 4.7561 4.0090 3.8437 3.3699 2.1278 1.0722 2.1326
C6 1.3826 2.3989 2.7634 2.3869 1.3826 2.4750 3.5746 2.6283 3.3635 3.8358 3.3597 2.1335 1.0740
C7 1.4828 2.4950 3.7554 4.2431 3.7503 2.4750 1.1823 1.0947 2.6870 4.6195 5.3160 4.6074 2.6689
O8 2.3656 2.8734 4.2457 5.0191 4.7561 3.5746 1.1823 1.9775 2.5935 4.9211 6.0757 5.6840 3.8504
H9 2.1804 3.4357 4.5721 4.7976 4.0090 2.6283 1.0947 1.9775 3.7612 5.5205 5.8510 4.6752 2.3595
H10 2.1269 1.0715 2.1358 3.3708 3.8437 3.3635 2.6870 2.5935 3.7612 2.4657 4.2569 4.9159 4.2471
H11 3.3663 2.1267 1.0724 2.1348 3.3699 3.8358 4.6195 4.9211 5.5205 2.4657 2.4548 4.2559 4.9098
H12 3.8333 3.3623 2.1334 1.0729 2.1278 3.3597 5.3160 6.0757 5.8510 4.2569 2.4548 2.4536 4.2483
H13 3.3699 3.8445 3.3728 2.1316 1.0722 2.1335 4.6074 5.6840 4.6752 4.9159 4.2559 2.4536 2.4580
H14 2.1306 3.3712 3.8374 3.3611 2.1326 1.0740 2.6689 3.8504 2.3595 4.2471 4.9098 4.2483 2.4580
Maximum atom distance is 6.0757Å 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 119.865 C1 C6 C5 120.280
C1 C7 O8 124.776 C2 C1 C6 119.920
C2 C1 C7 120.640 C2 C3 C4 119.977
C3 C4 C5 120.396 C4 C5 C6 119.562
C6 C1 C7 119.440
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.113 C1 C6 H14 119.767
C1 C7 H9 114.708 C2 C3 H11 120.071
C3 C2 H10 121.022 C3 C4 H12 119.770
C4 C3 H11 119.952 C4 C5 H13 120.250
C5 C4 H12 119.834 C5 C6 H14 119.953
C6 C5 H13 120.187 O8 C7 H9 120.517

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