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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5717 0.0000   0.5268 0.2222 0.0000
C2 -1.0365 -0.3670 0.0000   0.0646 -1.0977 0.0000
C3 -0.7341 -1.7234 0.0000   -1.3027 -1.3461 0.0000
C4 0.5988 -2.1440 0.0000   -2.2082 -0.2814 0.0000
C5 1.6321 -1.2072 0.0000   -1.7466 1.0348 0.0000
C6 1.3324 0.1530 0.0000   -0.3768 1.2871 0.0000
C7 -0.3116 2.0174 0.0000   1.9800 0.4968 0.0000
O8 -1.4367 2.4786 0.0000   2.8421 -0.3606 0.0000
H9 0.5772 2.6814 0.0000   2.2464 1.5737 0.0000
H10 -2.0599 -0.0092 0.0000   0.7919 -1.9016 0.0000
H11 -1.5319 -2.4572 0.0000   -1.6688 -2.3663 0.0000
H12 0.8306 -3.2030 0.0000   -3.2741 -0.4793 0.0000
H13 2.6644 -1.5375 0.0000   -2.4520 1.8576 0.0000
H14 2.1267 0.8933 0.0000   -0.0033 2.3067 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3984 2.4096 2.7809 2.4142 1.3966 1.4789 2.3875 2.1872 2.1402 3.3943 3.8651 3.3982 2.1509
C2 1.3984 1.3897 2.4149 2.7978 2.4253 2.4921 2.8735 3.4491 1.0841 2.1481 3.3955 3.8816 3.4050
C3 2.4096 1.3897 1.3977 2.4219 2.7913 3.7646 4.2603 4.5958 2.1670 1.0839 2.1535 3.4036 3.8770
C4 2.7809 2.4149 1.3977 1.3947 2.4112 4.2598 5.0508 4.8254 3.4096 2.1536 1.0842 2.1528 3.3999
C5 2.4142 2.7978 2.4219 1.3947 1.3928 3.7652 4.7961 4.0291 3.8815 3.4020 2.1508 1.0838 2.1580
C6 1.3966 2.4253 2.7913 2.4112 1.3928 2.4858 3.6161 2.6388 3.3961 3.8752 3.3933 2.1521 1.0858
C7 1.4789 2.4921 3.7646 4.2598 3.7652 2.4858 1.2159 1.1094 2.6765 4.6380 5.3440 4.6361 2.6850
O8 2.3875 2.8735 4.2603 5.0508 4.7961 3.6161 1.2159 2.0240 2.5647 4.9367 6.1173 5.7400 3.9001
H9 2.1872 3.4491 4.5958 4.8254 4.0291 2.6388 1.1094 2.0240 3.7674 5.5545 5.8898 4.7069 2.3660
H10 2.1402 1.0841 2.1670 3.4096 3.8815 3.3961 2.6765 2.5647 3.7674 2.5043 4.3076 4.9653 4.2828
H11 3.3943 2.1481 1.0839 2.1536 3.4020 3.8752 4.6380 4.9367 5.5545 2.5043 2.4774 4.2959 4.9610
H12 3.8651 3.3955 2.1535 1.0842 2.1508 3.3933 5.3440 6.1173 5.8898 4.3076 2.4774 2.4773 4.2965
H13 3.3982 3.8816 3.4036 2.1528 1.0838 2.1521 4.6361 5.7400 4.7069 4.9653 4.2959 2.4773 2.4895
H14 2.1509 3.4050 3.8770 3.3999 2.1580 1.0858 2.6850 3.9001 2.3660 4.2828 4.9610 4.2965 2.4895
Maximum atom distance is 6.1173Å 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 119.595 C1 C6 C5 119.875
C1 C7 O8 124.453 C2 C1 C6 120.389
C2 C1 C7 119.999 C2 C3 C4 120.081
C3 C4 C5 120.296 C4 C5 C6 119.764
C6 C1 C7 119.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.567 C1 C6 H14 119.566
C1 C7 H9 114.594 C2 C3 H11 120.039
C3 C2 H10 121.837 C3 C4 H12 119.857
C4 C3 H11 119.880 C4 C5 H13 120.068
C5 C4 H12 119.847 C5 C6 H14 120.559
C6 C5 H13 120.168 O8 C7 H9 120.952

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