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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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5668 0.0000   0.5251 -0.2136 0.0000
C2 -1.0151 -0.3865 0.0000   -0.7404 -0.7947 0.0000
C3 -0.7052 -1.7358 0.0000   -1.8736 0.0007 0.0000
C4 0.6227 -2.1418 0.0000   -1.7494 1.3837 0.0000
C5 1.6387 -1.1974 0.0000   -0.4918 1.9691 0.0000
C6 1.3278 0.1530 0.0000   0.6419 1.1724 0.0000
C7 -0.3399 2.0411 0.0000   1.7627 -1.0838 0.0000
O8 -1.4784 2.4805 0.0000   1.7408 -2.3040 0.0000
H9 0.5386 2.7089 0.0000   2.7122 -0.5217 0.0000
H10 -2.0470 -0.0563 0.0000   -0.8233 -1.8750 0.0000
H11 -1.4969 -2.4741 0.0000   -2.8558 -0.4545 0.0000
H12 0.8654 -3.1972 0.0000   -2.6356 2.0062 0.0000
H13 2.6736 -1.5148 0.0000   -0.3959 3.0473 0.0000
H14 2.1194 0.8925 0.0000   1.6252 1.6270 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3925 2.4082 2.7792 2.4079 1.3908 1.5130 2.4183 2.2087 2.1397 3.3894 3.8623 3.3885 2.1443
C2 1.3925 1.3844 2.4007 2.7749 2.4042 2.5198 2.9042 3.4634 1.0834 2.1425 3.3818 3.8575 3.3854
C3 2.4082 1.3844 1.3885 2.4049 2.7750 3.7946 4.2866 4.6154 2.1497 1.0826 2.1453 3.3860 3.8582
C4 2.7792 2.4007 1.3885 1.3871 2.4006 4.2922 5.0774 4.8514 3.3877 2.1454 1.0830 2.1447 3.3833
C5 2.4079 2.7749 2.4049 1.3871 1.3857 3.7951 4.8212 4.0583 3.8583 3.3856 2.1441 1.0825 2.1445
C6 1.3908 2.4042 2.7750 2.4006 1.3857 2.5192 3.6459 2.6750 3.3813 3.8575 3.3820 2.1431 1.0833
C7 1.5130 2.5198 3.7946 4.2922 3.7951 2.5192 1.2204 1.1034 2.7043 4.6612 5.3752 4.6611 2.7143
O8 2.4183 2.9042 4.2866 5.0774 4.8212 3.6459 1.2204 2.0299 2.5997 4.9547 6.1425 5.7622 3.9327
H9 2.2087 3.4634 4.6154 4.8514 4.0583 2.6750 1.1034 2.0299 3.7856 5.5684 5.9151 4.7327 2.4079
H10 2.1397 1.0834 2.1497 3.3877 3.8583 3.3813 2.7043 2.5997 3.7856 2.4797 4.2834 4.9408 4.2730
H11 3.3894 2.1425 1.0826 2.1454 3.3856 3.8575 4.6612 4.9547 5.5684 2.4797 2.4705 4.2794 4.9408
H12 3.8623 3.3818 2.1453 1.0830 2.1441 3.3820 5.3752 6.1425 5.9151 4.2834 2.4705 2.4699 4.2777
H13 3.3885 3.8575 3.3860 2.1447 1.0825 2.1431 4.6611 5.7622 4.7327 4.9408 4.2794 2.4699 2.4703
H14 2.1443 3.3854 3.8582 3.3833 2.1445 1.0833 2.7143 3.9327 2.4079 4.2730 4.9408 4.2777 2.4703
Maximum atom distance is 6.1425Å 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 120.267 C1 C6 C5 120.277
C1 C7 O8 124.083 C2 C1 C6 119.486
C2 C1 C7 120.221 C2 C3 C4 119.936
C3 C4 C5 120.095 C4 C5 C6 119.940
C6 C1 C7 120.293
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.053 C1 C6 H14 119.634
C1 C7 H9 114.258 C2 C3 H11 120.067
C3 C2 H10 120.681 C3 C4 H12 119.951
C4 C3 H11 119.997 C4 C5 H13 120.046
C5 C4 H12 119.954 C5 C6 H14 120.089
C6 C5 H13 120.014 O8 C7 H9 121.659

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