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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5647 0.0000   0.5243 -0.2098 0.0000
C2 -1.0354 -0.3609 0.0000   -0.7198 -0.8271 0.0000
C3 -0.7508 -1.7078 0.0000   -1.8645 -0.0625 0.0000
C4 0.5679 -2.1375 0.0000   -1.7734 1.3215 0.0000
C5 1.6006 -1.2219 0.0000   -0.5396 1.9401 0.0000
C6 1.3132 0.1308 0.0000   0.6094 1.1706 0.0000
C7 -0.2873 2.0195 0.0000   1.7681 -1.0171 0.0000
O8 -1.3714 2.4936 0.0000   1.8055 -2.1998 0.0000
H9 0.5997 2.6616 0.0000   2.6938 -0.4323 0.0000
H10 -2.0483 -0.0101 0.0000   -0.7705 -1.8979 0.0000
H11 -1.5481 -2.4257 0.0000   -2.8272 -0.5359 0.0000
H12 0.7861 -3.1884 0.0000   -2.6680 1.9145 0.0000
H13 2.6197 -1.5568 0.0000   -0.4719 3.0106 0.0000
H14 2.1124 0.8490 0.0000   1.5731 1.6456 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3888 2.3933 2.7612 2.3987 1.3831 1.4829 2.3667 2.1810 2.1274 3.3673 3.8345 3.3710 2.1314
C2 1.3888 1.3766 2.3930 2.7730 2.3995 2.4952 2.8742 3.4364 1.0719 2.1275 3.3634 3.8457 3.3723
C3 2.3933 1.3766 1.3870 2.4011 2.7642 3.7560 4.2470 4.5734 2.1367 1.0728 2.1340 3.3739 3.8387
C4 2.7612 2.3930 1.3870 1.3801 2.3876 4.2440 5.0207 4.7992 3.3719 2.1356 1.0733 2.1323 3.3622
C5 2.3987 2.7730 2.4011 1.3801 1.3829 3.7511 4.7579 4.0104 3.8448 3.3710 2.1285 1.0727 2.1332
C6 1.3831 2.3995 2.7642 2.3876 1.3829 2.4756 3.5763 2.6294 3.3645 3.8370 3.3608 2.1342 1.0744
C7 1.4829 2.4952 3.7560 4.2440 3.7511 2.4756 1.1832 1.0950 2.6871 4.6205 5.3174 4.6087 2.6699
O8 2.3667 2.8742 4.2470 5.0207 4.7579 3.5763 1.1832 1.9782 2.5936 4.9224 6.0778 5.6863 3.8524
H9 2.1810 3.4364 4.5734 4.7992 4.0104 2.6294 1.0950 1.9782 3.7616 5.5221 5.8530 4.6771 2.3609
H10 2.1274 1.0719 2.1367 3.3719 3.8448 3.3645 2.6871 2.5936 3.7616 2.4668 4.2585 4.9175 4.2484
H11 3.3673 2.1275 1.0728 2.1356 3.3710 3.8370 4.6205 4.9224 5.5221 2.4668 2.4556 4.2574 4.9115
H12 3.8345 3.3634 2.1340 1.0733 2.1285 3.3608 5.3174 6.0778 5.8530 4.2585 2.4556 2.4544 4.2497
H13 3.3710 3.8457 3.3739 2.1323 1.0727 2.1342 4.6087 5.6863 4.6771 4.9175 4.2574 2.4544 2.4587
H14 2.1314 3.3723 3.8387 3.3622 2.1332 1.0744 2.6699 3.8524 2.3609 4.2484 4.9115 4.2497 2.4587
Maximum atom distance is 6.0778Å 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 119.868 C1 C6 C5 120.277
C1 C7 O8 124.794 C2 C1 C6 119.920
C2 C1 C7 120.625 C2 C3 C4 119.974
C3 C4 C5 120.396 C4 C5 C6 119.565
C6 C1 C7 119.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.101 C1 C6 H14 119.770
C1 C7 H9 114.730 C2 C3 H11 120.070
C3 C2 H10 121.031 C3 C4 H12 119.772
C4 C3 H11 119.956 C4 C5 H13 120.248
C5 C4 H12 119.832 C5 C6 H14 119.953
C6 C5 H13 120.187 O8 C7 H9 120.475

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