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Geometry for C6H5COOH (benzoic acid) 1A' CS

1910171554
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

HSEh1PBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2251 0.0000   0.2230 -0.0306 0.0000
C2 1.2790 -0.3216 0.0000   -0.1448 1.3109 0.0000
C3 1.4397 -1.6944 0.0000   -1.4831 1.6565 0.0000
C4 0.3259 -2.5227 0.0000   -2.4550 0.6657 0.0000
C5 -0.9501 -1.9786 0.0000   -2.0894 -0.6725 0.0000
C6 -1.1172 -0.6052 0.0000   -0.7514 -1.0246 0.0000
C7 -0.1253 1.6835 0.0000   1.6509 -0.3529 0.0000
O8 0.8063 2.4584 0.0000   2.5452 0.4648 0.0000
O9 -1.4133 2.0915 0.0000   1.8801 -1.6844 0.0000
H10 2.1308 0.3456 0.0000   0.6319 2.0641 0.0000
H11 2.4347 -2.1208 0.0000   -1.7703 2.7003 0.0000
H12 0.4534 -3.5982 0.0000   -3.5033 0.9381 0.0000
H13 -1.8171 -2.6270 0.0000   -2.8495 -1.4433 0.0000
H14 -2.1058 -0.1679 0.0000   -0.4525 -2.0634 0.0000
H15 -1.3511 3.0519 0.0000   2.8400 -1.7533 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 O9 H10 H11 H12 H13 H14 H15
C1 1.3910 2.3994 2.7671 2.3998 1.3920 1.4638 2.3744 2.3411 2.1342 3.3810 3.8502 3.3818 2.1421 3.1331
C2 1.3910 1.3822 2.3986 2.7776 2.4130 2.4480 2.8200 3.6155 1.0820 2.1384 3.3791 3.8602 3.3883 4.2776
C3 2.3994 1.3822 1.3880 2.4066 2.7792 3.7229 4.2009 4.7405 2.1539 1.0826 2.1441 3.3877 3.8601 5.5060
C4 2.7671 2.3986 1.3880 1.3872 2.3999 4.2303 5.0042 4.9311 3.3889 2.1468 1.0831 2.1456 3.3850 5.8214
C5 2.3998 2.7776 2.4066 1.3872 1.3836 3.7539 4.7721 4.0964 3.8593 3.3878 2.1431 1.0826 2.1481 5.0465
C6 1.3920 2.4130 2.7792 2.3999 1.3836 2.4944 3.6174 2.7129 3.3843 3.8618 3.3801 2.1395 1.0809 3.6646
C7 1.4638 2.4480 3.7229 4.2303 3.7539 2.4944 1.2118 1.3510 2.6230 4.5855 5.3134 4.6306 2.7110 1.8371
O8 2.3744 2.8200 4.2009 5.0042 4.7721 3.6174 1.2118 2.2497 2.4937 4.8602 6.0670 5.7222 3.9214 2.2375
O9 2.3411 3.6155 4.7405 4.9311 4.0964 2.7129 1.3510 2.2497 3.9508 5.7053 5.9881 4.7357 2.3631 0.9624
H10 2.1342 1.0820 2.1539 3.3889 3.8593 3.3843 2.6230 2.4937 3.9508 2.4850 4.2858 4.9419 4.2676 4.4100
H11 3.3810 2.1384 1.0826 2.1468 3.3878 3.8618 4.5855 4.8602 5.7053 2.4850 2.4716 4.2819 4.9426 6.4101
H12 3.8502 3.3791 2.1441 1.0831 2.1431 3.3801 5.3134 6.0670 5.9881 4.2858 2.4716 2.4695 4.2798 6.8906
H13 3.3818 3.8602 3.3877 2.1456 1.0826 2.1395 4.6306 5.7222 4.7357 4.9419 4.2819 2.4695 2.4760 5.6979
H14 2.1421 3.3883 3.8601 3.3850 2.1481 1.0809 2.7110 3.9214 2.3631 4.2676 4.9426 4.2798 2.4760 3.3070
H15 3.1331 4.2776 5.5060 5.8214 5.0465 3.6646 1.8371 2.2375 0.9624 4.4100 6.4101 6.8906 5.6979 3.3070
Maximum atom distance is 6.8906Å between atoms H12 and H15.
picture of benzoic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.818 C1 C6 C5 119.683
C1 C7 O8 124.841 C1 C7 O9 112.489
C2 C1 C6 120.237 C2 C1 C7 118.057
C2 C3 C4 119.964 C3 C4 C5 120.271
C4 C5 C6 120.028 C6 C1 C7 121.707
O8 C7 O9 122.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.785 C1 C6 H14 119.517
C2 C3 H11 119.869 C3 C2 H10 121.397
C3 C4 H12 119.879 C4 C3 H11 120.167
C4 C5 H13 120.120 C5 C4 H12 119.850
C5 C6 H14 120.801 C6 C5 H13 119.852
C7 O9 H15 103.872

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