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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5679 0.0000   0.5260 0.2143 0.0000
C2 -1.0326 -0.3646 0.0000   0.0519 -1.0938 0.0000
C3 -0.7418 -1.7135 0.0000   -1.3071 -1.3335 0.0000
C4 0.5813 -2.1376 0.0000   -2.1990 -0.2681 0.0000
C5 1.6122 -1.2146 0.0000   -1.7331 1.0348 0.0000
C6 1.3185 0.1393 0.0000   -0.3684 1.2736 0.0000
C7 -0.3034 2.0209 0.0000   1.9861 0.4815 0.0000
O8 -1.3938 2.4828 0.0000   2.8252 -0.3542 0.0000
H9 0.5749 2.6768 0.0000   2.2621 1.5423 0.0000
H10 -2.0485 -0.0169 0.0000   0.7572 -1.9035 0.0000
H11 -1.5377 -2.4360 0.0000   -1.6759 -2.3431 0.0000
H12 0.8053 -3.1894 0.0000   -3.2575 -0.4575 0.0000
H13 2.6347 -1.5456 0.0000   -2.4253 1.8569 0.0000
H14 2.1172 0.8612 0.0000   -0.0012 2.2856 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3913 2.3990 2.7673 2.4034 1.3864 1.4844 2.3685 2.1859 2.1303 3.3746 3.8426 3.3776 2.1374
C2 1.3913 1.3799 2.3975 2.7780 2.4045 2.4945 2.8702 3.4401 1.0737 2.1321 3.3700 3.8527 3.3798
C3 2.3990 1.3799 1.3894 2.4063 2.7709 3.7601 4.2467 4.5836 2.1415 1.0749 2.1381 3.3807 3.8475
C4 2.7673 2.3975 1.3894 1.3837 2.3933 4.2516 5.0249 4.8144 3.3783 2.1399 1.0754 2.1371 3.3692
C5 2.4034 2.7780 2.4063 1.3837 1.3854 3.7601 4.7652 4.0273 3.8516 3.3784 2.1333 1.0748 2.1363
C6 1.3864 2.4045 2.7709 2.3933 1.3854 2.4841 3.5845 2.6442 3.3706 3.8458 3.3681 2.1381 1.0765
C7 1.4844 2.4945 3.7601 4.2516 3.7601 2.4841 1.1843 1.0962 2.6829 4.6247 5.3270 4.6208 2.6840
O8 2.3685 2.8702 4.2467 5.0249 4.7652 3.5845 1.1843 1.9783 2.5840 4.9210 6.0836 5.6971 3.8674
H9 2.1859 3.4401 4.5836 4.8144 4.0273 2.6442 1.0962 1.9783 3.7601 5.5321 5.8708 4.6980 2.3822
H10 2.1303 1.0737 2.1415 3.3783 3.8516 3.3706 2.6829 2.5840 3.7601 2.4725 4.2671 4.9263 4.2572
H11 3.3746 2.1321 1.0749 2.1399 3.3784 3.8458 4.6247 4.9210 5.5321 2.4725 2.4611 4.2664 4.9223
H12 3.8426 3.3700 2.1381 1.0754 2.1333 3.3681 5.3270 6.0836 5.8708 4.2671 2.4611 2.4595 4.2577
H13 3.3776 3.8527 3.3807 2.1371 1.0748 2.1381 4.6208 5.6971 4.6980 4.9263 4.2664 2.4595 2.4618
H14 2.1374 3.3798 3.8475 3.3692 2.1363 1.0765 2.6840 3.8674 2.3822 4.2572 4.9223 4.2577 2.4618
Maximum atom distance is 6.0836Å 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 119.922 C1 C6 C5 120.244
C1 C7 O8 124.750 C2 C1 C6 119.909
C2 C1 C7 120.291 C2 C3 C4 119.934
C3 C4 C5 120.389 C4 C5 C6 119.603
C6 C1 C7 119.800
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.022 C1 C6 H14 119.886
C1 C7 H9 114.958 C2 C3 H11 120.070
C3 C2 H10 121.056 C3 C4 H12 119.791
C4 C3 H11 119.996 C4 C5 H13 120.225
C5 C4 H12 119.820 C5 C6 H14 119.870
C6 C5 H13 120.172 O8 C7 H9 120.292

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