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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

PBE1PBE/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5771 0.0000   0.5220 -0.2462 0.0000
C2 -1.0351 -0.3699 0.0000   -0.7761 -0.7784 0.0000
C3 -0.7324 -1.7274 0.0000   -1.8748 0.0744 0.0000
C4 0.6034 -2.1458 0.0000   -1.6834 1.4611 0.0000
C5 1.6376 -1.2066 0.0000   -0.3928 1.9958 0.0000
C6 1.3354 0.1538 0.0000   0.7088 1.1422 0.0000
C7 -0.3083 2.0129 0.0000   1.6891 -1.1375 0.0000
O8 -1.4528 2.4846 0.0000   1.6275 -2.3738 0.0000
H9 0.5696 2.6841 0.0000   2.6706 -0.6298 0.0000
H10 -2.0606 -0.0153 0.0000   -0.8929 -1.8572 0.0000
H11 -1.5302 -2.4625 0.0000   -2.8800 -0.3335 0.0000
H12 0.8371 -3.2057 0.0000   -2.5423 2.1246 0.0000
H13 2.6712 -1.5357 0.0000   -0.2495 3.0711 0.0000
H14 2.1317 0.8939 0.0000   1.7178 1.5467 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4029 2.4181 2.7890 2.4215 1.4009 1.4685 2.3977 2.1825 2.1441 3.4031 3.8743 3.4058 2.1551
C2 1.4029 1.3908 2.4163 2.8006 2.4276 2.4912 2.8849 3.4498 1.0851 2.1504 3.3980 3.8853 3.4096
C3 2.4181 1.3908 1.3998 2.4265 2.7955 3.7643 4.2731 4.5995 2.1668 1.0848 2.1561 3.4090 3.8825
C4 2.7890 2.4163 1.3998 1.3970 2.4134 4.2575 5.0664 4.8300 3.4112 2.1569 1.0853 2.1559 3.4023
C5 2.4215 2.8006 2.4265 1.3970 1.3936 3.7619 4.8141 4.0346 3.8853 3.4076 2.1533 1.0847 2.1578
C6 1.4009 2.4276 2.7955 2.4134 1.3936 2.4815 3.6340 2.6436 3.4002 3.8803 3.3962 2.1538 1.0871
C7 1.4685 2.4912 3.7643 4.2575 3.7619 2.4815 1.2379 1.1050 2.6804 4.6392 5.3428 4.6336 2.6843
O8 2.3977 2.8849 4.2731 5.0664 4.8141 3.6340 1.2379 2.0321 2.5728 4.9477 6.1337 5.7593 3.9216
H9 2.1825 3.4498 4.5995 4.8300 4.0346 2.6436 1.1050 2.0321 3.7689 5.5584 5.8958 4.7141 2.3759
H10 2.1441 1.0851 2.1668 3.4112 3.8853 3.4002 2.6804 2.5728 3.7689 2.5040 4.3099 4.9701 4.2898
H11 3.4031 2.1504 1.0848 2.1569 3.4076 3.8803 4.6392 4.9477 5.5584 2.5040 2.4812 4.3024 4.9673
H12 3.8743 3.3980 2.1561 1.0853 2.1533 3.3962 5.3428 6.1337 5.8958 4.3099 2.4812 2.4805 4.2991
H13 3.4058 3.8853 3.4090 2.1559 1.0847 2.1538 4.6336 5.7593 4.7141 4.9701 4.3024 2.4805 2.4887
H14 2.1551 3.4096 3.8825 3.4023 2.1578 1.0871 2.6843 3.9216 2.3759 4.2898 4.9673 4.2991 2.4887
Maximum atom distance is 6.1337Å 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 119.888 C1 C6 C5 120.113
C1 C7 O8 124.517 C2 C1 C6 119.955
C2 C1 C7 120.338 C2 C3 C4 119.963
C3 C4 C5 120.362 C4 C5 C6 119.720
C6 C1 C7 119.707
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.472 C1 C6 H14 119.509
C1 C7 H9 115.281 C2 C3 H11 120.091
C3 C2 H10 121.640 C3 C4 H12 119.830
C4 C3 H11 119.946 C4 C5 H13 120.096
C5 C4 H12 119.808 C5 C6 H14 120.378
C6 C5 H13 120.184 O8 C7 H9 120.203

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