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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

mPW1PW91/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 0.5728 0.0000   0.5309 0.2150 0.0000
C2 -1.0434 -0.3617 0.0000   0.0564 -1.1029 0.0000
C3 -0.7532 -1.7198 0.0000   -1.3114 -1.3436 0.0000
C4 0.5767 -2.1512 0.0000   -2.2103 -0.2728 0.0000
C5 1.6186 -1.2249 0.0000   -1.7428 1.0405 0.0000
C6 1.3285 0.1371 0.0000   -0.3715 1.2828 0.0000
C7 -0.2887 2.0221 0.0000   1.9826 0.4913 0.0000
O8 -1.4000 2.5047 0.0000   2.8470 -0.3576 0.0000
H9 0.6126 2.6781 0.0000   2.2524 1.5730 0.0000
H10 -2.0702 0.0007 0.0000   0.7776 -1.9186 0.0000
H11 -1.5608 -2.4507 0.0000   -1.6858 -2.3665 0.0000
H12 0.8001 -3.2177 0.0000   -3.2827 -0.4660 0.0000
H13 2.6530 -1.5655 0.0000   -2.4468 1.8715 0.0000
H14 2.1349 0.8717 0.0000   0.0067 2.3060 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4007 2.4131 2.7843 2.4189 1.3981 1.4778 2.3859 2.1927 2.1478 3.4026 3.8740 3.4075 2.1557
C2 1.4007 1.3888 2.4139 2.7984 2.4238 2.5004 2.8885 3.4616 1.0889 2.1522 3.3993 3.8875 3.4092
C3 2.4131 1.3888 1.3981 2.4228 2.7895 3.7706 4.2737 4.6051 2.1667 1.0893 2.1579 3.4097 3.8803
C4 2.7843 2.4139 1.3981 1.3941 2.4086 4.2620 5.0581 4.8294 3.4113 2.1585 1.0897 2.1573 3.4008
C5 2.4189 2.7984 2.4228 1.3941 1.3926 3.7657 4.7981 4.0306 3.8870 3.4075 2.1543 1.0891 2.1592
C6 1.3981 2.4238 2.7895 2.4086 1.3926 2.4836 3.6125 2.6399 3.4014 3.8788 3.3961 2.1572 1.0908
C7 1.4778 2.5004 3.7706 4.2620 3.7657 2.4836 1.2115 1.1148 2.6944 4.6502 5.3517 4.6395 2.6828
O8 2.3859 2.8885 4.2737 5.0581 4.7981 3.6125 1.2115 2.0201 2.5921 4.9580 6.1307 5.7440 3.8938
H9 2.1927 3.4616 4.6051 4.8294 4.0306 2.6399 1.1148 2.0201 3.7903 5.5704 5.8988 4.7087 2.3623
H10 2.1478 1.0889 2.1667 3.4113 3.8870 3.4014 2.6944 2.5921 3.7903 2.5038 4.3124 4.9761 4.2943
H11 3.4026 2.1522 1.0893 2.1585 3.4075 3.8788 4.6502 4.9580 5.5704 2.5038 2.4824 4.3058 4.9696
H12 3.8740 3.3993 2.1579 1.0897 2.1543 3.3961 5.3517 6.1307 5.8988 4.3124 2.4824 2.4825 4.3017
H13 3.4075 3.8875 3.4097 2.1573 1.0891 2.1572 4.6395 5.7440 4.7087 4.9761 4.3058 2.4825 2.4917
H14 2.1557 3.4092 3.8803 3.4008 2.1592 1.0908 2.6828 3.8938 2.3623 4.2943 4.9696 4.3017 2.4917
Maximum atom distance is 6.1307Å 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 119.784 C1 C6 C5 120.180
C1 C7 O8 124.740 C2 C1 C6 119.997
C2 C1 C7 120.580 C2 C3 C4 120.032
C3 C4 C5 120.391 C4 C5 C6 119.615
C6 C1 C7 119.423
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.713 C1 C6 H14 119.512
C1 C7 H9 114.783 C2 C3 H11 120.083
C3 C2 H10 121.503 C3 C4 H12 119.800
C4 C3 H11 119.885 C4 C5 H13 120.136
C5 C4 H12 119.809 C5 C6 H14 120.308
C6 C5 H13 120.249 O8 C7 H9 120.477

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