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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5735 0.0000   0.5316 0.2153 0.0000
C2 -1.0450 -0.3644 0.0000   0.0545 -1.1054 0.0000
C3 -0.7547 -1.7246 0.0000   -1.3152 -1.3468 0.0000
C4 0.5780 -2.1568 0.0000   -2.2160 -0.2738 0.0000
C5 1.6221 -1.2281 0.0000   -1.7472 1.0425 0.0000
C6 1.3318 0.1358 0.0000   -0.3740 1.2854 0.0000
C7 -0.2894 2.0253 0.0000   1.9859 0.4919 0.0000
O8 -1.4052 2.5167 0.0000   2.8602 -0.3578 0.0000
H9 0.6242 2.6753 0.0000   2.2454 1.5827 0.0000
H10 -2.0723 0.0026 0.0000   0.7802 -1.9199 0.0000
H11 -1.5634 -2.4567 0.0000   -1.6903 -2.3712 0.0000
H12 0.8018 -3.2246 0.0000   -3.2898 -0.4672 0.0000
H13 2.6578 -1.5696 0.0000   -2.4525 1.8744 0.0000
H14 2.1373 0.8744 0.0000   0.0082 2.3093 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4042 2.4188 2.7908 2.4243 1.4019 1.4804 2.3981 2.1925 2.1496 3.4097 3.8819 3.4143 2.1584
C2 1.4042 1.3909 2.4180 2.8035 2.4289 2.5063 2.9035 3.4678 1.0909 2.1556 3.4047 3.8941 3.4149
C3 2.4188 1.3909 1.4010 2.4280 2.7954 3.7786 4.2909 4.6108 2.1724 1.0908 2.1617 3.4160 3.8882
C4 2.7908 2.4180 1.4010 1.3973 2.4133 4.2711 5.0769 4.8322 3.4186 2.1622 1.0911 2.1612 3.4087
C5 2.4243 2.8035 2.4280 1.3973 1.3945 3.7734 4.8154 4.0289 3.8940 3.4141 2.1584 1.0906 2.1647
C6 1.4019 2.4289 2.7954 2.4133 1.3945 2.4897 3.6277 2.6362 3.4067 3.8862 3.4020 2.1603 1.0929
C7 1.4804 2.5063 3.7786 4.2711 3.7734 2.4897 1.2192 1.1212 2.6963 4.6595 5.3621 4.6486 2.6858
O8 2.3981 2.9035 4.2909 5.0769 4.8154 3.6277 1.2192 2.0356 2.6012 4.9759 6.1510 5.7625 3.9047
H9 2.1925 3.4678 4.6108 4.8322 4.0289 2.6362 1.1212 2.0356 3.7966 5.5787 5.9026 4.7069 2.3522
H10 2.1496 1.0909 2.1724 3.4186 3.8940 3.4067 2.6963 2.6012 3.7966 2.5114 4.3215 4.9846 4.2990
H11 3.4097 2.1556 1.0908 2.1622 3.4141 3.8862 4.6595 4.9759 5.5787 2.5114 2.4867 4.3134 4.9791
H12 3.8819 3.4047 2.1617 1.0911 2.1584 3.4020 5.3621 6.1510 5.9026 4.3215 2.4867 2.4868 4.3111
H13 3.4143 3.8941 3.4160 2.1612 1.0906 2.1603 4.6486 5.7625 4.7069 4.9846 4.3134 2.4868 2.4988
H14 2.1584 3.4149 3.8882 3.4087 2.1647 1.0929 2.6858 3.9047 2.3522 4.2990 4.9791 4.3111 2.4988
Maximum atom distance is 6.1510Å 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 119.857 C1 C6 C5 120.210
C1 C7 O8 125.043 C2 C1 C6 119.899
C2 C1 C7 120.633 C2 C3 C4 120.017
C3 C4 C5 120.382 C4 C5 C6 119.635
C6 C1 C7 119.468
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.437 C1 C6 H14 119.288
C1 C7 H9 114.157 C2 C3 H11 120.105
C3 C2 H10 121.705 C3 C4 H12 119.806
C4 C3 H11 119.877 C4 C5 H13 120.103
C5 C4 H12 119.812 C5 C6 H14 120.502
C6 C5 H13 120.262 O8 C7 H9 120.800

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