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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

PBEPBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5773 0.0000   0.5363 -0.2138 0.0000
C2 -1.0526 -0.3637 0.0000   -0.7277 -0.8431 0.0000
C3 -0.7619 -1.7319 0.0000   -1.8909 -0.0663 0.0000
C4 0.5773 -2.1688 0.0000   -1.8008 1.3394 0.0000
C5 1.6284 -1.2366 0.0000   -0.5456 1.9706 0.0000
C6 1.3385 0.1353 0.0000   0.6214 1.1932 0.0000
C7 -0.2854 2.0347 0.0000   1.7843 -1.0186 0.0000
O8 -1.4070 2.5308 0.0000   1.8297 -2.2442 0.0000
H9 0.6319 2.6896 0.0000   2.7324 -0.4091 0.0000
H10 -2.0874 0.0040 0.0000   -0.7694 -1.9405 0.0000
H11 -1.5773 -2.4680 0.0000   -2.8766 -0.5511 0.0000
H12 0.8010 -3.2445 0.0000   -2.7172 1.9456 0.0000
H13 2.6710 -1.5818 0.0000   -0.4801 3.0669 0.0000
H14 2.1518 0.8763 0.0000   1.6108 1.6742 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4119 2.4317 2.8061 2.4376 1.4096 1.4850 2.4074 2.2048 2.1648 3.4295 3.9049 3.4345 2.1724
C2 1.4119 1.3987 2.4320 2.8195 2.4426 2.5181 2.9161 3.4872 1.0982 2.1687 3.4256 3.9178 3.4359
C3 2.4317 1.3987 1.4086 2.4411 2.8104 3.7966 4.3112 4.6360 2.1841 1.0985 2.1750 3.4362 3.9105
C4 2.8061 2.4320 1.4086 1.4049 2.4266 4.2910 5.1013 4.8587 3.4383 2.1752 1.0988 2.1744 3.4280
C5 2.4376 2.8195 2.4411 1.4049 1.4022 3.7899 4.8380 4.0507 3.9175 3.4340 2.1717 1.0983 2.1767
C6 1.4096 2.4426 2.8104 2.4266 1.4022 2.4989 3.6436 2.6502 3.4285 3.9088 3.4223 2.1735 1.1002
C7 1.4850 2.5181 3.7966 4.2910 3.7899 2.4989 1.2264 1.1272 2.7149 4.6843 5.3898 4.6711 2.6985
O8 2.4074 2.9161 4.3112 5.1013 4.8380 3.6436 1.2264 2.0452 2.6168 5.0016 6.1830 5.7917 3.9246
H9 2.2048 3.4872 4.6360 4.8587 4.0507 2.6502 1.1272 2.0452 3.8220 5.6108 5.9365 4.7331 2.3660
H10 2.1648 1.0982 2.1841 3.4383 3.9175 3.4285 2.7149 2.6168 3.8220 2.5241 4.3469 5.0157 4.3280
H11 3.4295 2.1687 1.0985 2.1752 3.4340 3.9088 4.6843 5.0016 5.6108 2.5241 2.5018 4.3397 5.0090
H12 3.9049 3.4256 2.1750 1.0988 2.1717 3.4223 5.3898 6.1830 5.9365 4.3469 2.5018 2.5023 4.3365
H13 3.4345 3.9178 3.4362 2.1744 1.0983 2.1735 4.6711 5.7917 4.7331 5.0157 4.3397 2.5023 2.5123
H14 2.1724 3.4359 3.9105 3.4280 2.1767 1.1002 2.6985 3.9246 2.3660 4.3280 5.0090 4.3365 2.5123
Maximum atom distance is 6.1830Å 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 119.801 C1 C6 C5 120.206
C1 C7 O8 124.942 C2 C1 C6 119.928
C2 C1 C7 120.716 C2 C3 C4 120.063
C3 C4 C5 120.365 C4 C5 C6 119.637
C6 C1 C7 119.356
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.640 C1 C6 H14 119.389
C1 C7 H9 114.445 C2 C3 H11 120.078
C3 C2 H10 121.558 C3 C4 H12 119.813
C4 C3 H11 119.859 C4 C5 H13 120.113
C5 C4 H12 119.822 C5 C6 H14 120.405
C6 C5 H13 120.250 O8 C7 H9 120.613

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