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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

wB97X-D/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5807 0.0000   0.5360 0.2235 0.0000
C2 -1.0595 -0.3718 0.0000   0.0645 -1.1210 0.0000
C3 -0.7545 -1.7528 0.0000   -1.3274 -1.3709 0.0000
C4 0.6017 -2.1818 0.0000   -2.2453 -0.2843 0.0000
C5 1.6571 -1.2327 0.0000   -1.7755 1.0551 0.0000
C6 1.3564 0.1520 0.0000   -0.3818 1.3104 0.0000
C7 -0.3004 2.0471 0.0000   2.0050 0.5105 0.0000
O8 -1.4537 2.5336 0.0000   2.8979 -0.3667 0.0000
H9 0.5843 2.7189 0.0000   2.2846 1.5857 0.0000
H10 -2.0892 -0.0164 0.0000   0.7889 -1.9347 0.0000
H11 -1.5583 -2.4891 0.0000   -1.6976 -2.3962 0.0000
H12 0.8322 -3.2479 0.0000   -3.3180 -0.4818 0.0000
H13 2.6943 -1.5681 0.0000   -2.4842 1.8833 0.0000
H14 2.1609 0.8901 0.0000   -0.0101 2.3370 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4247 2.4525 2.8273 2.4565 1.4226 1.4968 2.4345 2.2166 2.1729 3.4427 3.9180 3.4462 2.1829
C2 1.4247 1.4143 2.4567 2.8497 2.4720 2.5352 2.9320 3.5006 1.0894 2.1752 3.4424 3.9398 3.4588
C3 2.4525 1.4143 1.4224 2.4671 2.8432 3.8269 4.3430 4.6678 2.1901 1.0901 2.1801 3.4537 3.9350
C4 2.8273 2.4567 1.4224 1.4195 2.4528 4.3241 5.1439 4.9008 3.4540 2.1817 1.0907 2.1808 3.4450
C5 2.4565 2.8497 2.4671 1.4195 1.4169 3.8195 4.8848 4.0946 3.9388 3.4522 2.1775 1.0901 2.1817
C6 1.4226 2.4720 2.8432 2.4528 1.4169 2.5173 3.6836 2.6805 3.4498 3.9333 3.4400 2.1791 1.0918
C7 1.4968 2.5352 3.8269 4.3241 3.8195 2.5173 1.2517 1.1109 2.7309 4.7073 5.4147 4.6944 2.7197
O8 2.4345 2.9320 4.3430 5.1439 4.8848 3.6836 1.2517 2.0464 2.6280 5.0237 6.2169 5.8334 3.9706
H9 2.2166 3.5006 4.6678 4.9008 4.0946 2.6805 1.1109 2.0464 3.8249 5.6315 5.9719 4.7781 2.4145
H10 2.1729 1.0894 2.1901 3.4540 3.9388 3.4498 2.7309 2.6280 3.8249 2.5290 4.3563 5.0289 4.3457
H11 3.4427 2.1752 1.0901 2.1817 3.4522 3.9333 4.7073 5.0237 5.6315 2.5290 2.5081 4.3512 5.0251
H12 3.9180 3.4424 2.1801 1.0907 2.1775 3.4400 5.4147 6.2169 5.9719 4.3563 2.5081 2.5078 4.3461
H13 3.4462 3.9398 3.4537 2.1808 1.0901 2.1791 4.6944 5.8334 4.7781 5.0289 4.3512 2.5078 2.5154
H14 2.1829 3.4588 3.9350 3.4450 2.1817 1.0918 2.7197 3.9706 2.4145 4.3457 5.0251 4.3461 2.5154
Maximum atom distance is 6.2169Å 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 119.504 C1 C6 C5 119.794
C1 C7 O8 124.450 C2 C1 C6 120.501
C2 C1 C7 120.380 C2 C3 C4 120.009
C3 C4 C5 120.479 C4 C5 C6 119.714
C6 C1 C7 119.119
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.001 C1 C6 H14 119.920
C1 C7 H9 115.633 C2 C3 H11 120.034
C3 C2 H10 121.494 C3 C4 H12 119.760
C4 C3 H11 119.957 C4 C5 H13 120.114
C5 C4 H12 119.762 C5 C6 H14 120.287
C6 C5 H13 120.173 O8 C7 H9 119.917

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