return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2234 0.0000   0.2204 -0.0368 0.0000
C2 1.2870 -0.3381 0.0000   -0.1218 1.3251 0.0000
C3 1.4437 -1.7239 0.0000   -1.4629 1.7077 0.0000
C4 0.3179 -2.5561 0.0000   -2.4690 0.7341 0.0000
C5 -0.9658 -1.9998 0.0000   -2.1314 -0.6236 0.0000
C6 -1.1280 -0.6130 0.0000   -0.7902 -1.0118 0.0000
C7 -0.1181 1.7070 0.0000   1.6643 -0.3973 0.0000
O8 0.8177 2.4813 0.0000   2.5820 0.3983 0.0000
O9 -1.4080 2.1422 0.0000   1.8813 -1.7413 0.0000
H10 2.1501 0.3257 0.0000   0.6750 2.0673 0.0000
H11 2.4439 -2.1577 0.0000   -1.7262 2.7656 0.0000
H12 0.4414 -3.6398 0.0000   -3.5176 1.0342 0.0000
H13 -1.8422 -2.6482 0.0000   -2.9152 -1.3815 0.0000
H14 -2.1247 -0.1765 0.0000   -0.5236 -2.0667 0.0000
H15 -1.3664 3.1116 0.0000   2.8444 -1.8597 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 O9 H10 H11 H12 H13 H14 H15
C1 1.4042 2.4241 2.7976 2.4239 1.4043 1.4883 2.4014 2.3799 2.1526 3.4121 3.8883 3.4118 2.1620 3.1951
C2 1.4042 1.3946 2.4204 2.7993 2.4306 2.4814 2.8583 3.6627 1.0889 2.1562 3.4082 3.8896 3.4155 4.3522
C3 2.4241 1.3946 1.4000 2.4253 2.8014 3.7697 4.2516 4.8041 2.1679 1.0902 2.1622 3.4135 3.8895 5.5928
C4 2.7976 2.4204 1.4000 1.3991 2.4221 4.2854 5.0622 5.0053 3.4150 2.1631 1.0907 2.1621 3.4101 5.9127
C5 2.4239 2.7993 2.4253 1.3991 1.3963 3.8025 4.8230 4.1655 3.8881 3.4134 2.1610 1.0902 2.1604 5.1271
C6 1.4043 2.4306 2.8014 2.4221 1.3963 2.5303 3.6552 2.7693 3.4099 3.8916 3.4095 2.1569 1.0880 3.7322
C7 1.4883 2.4814 3.7697 4.2854 3.8025 2.5303 1.2146 1.3613 2.6557 4.6368 5.3760 4.6841 2.7520 1.8791
O8 2.4014 2.8583 4.2516 5.0622 4.8230 3.6552 1.2146 2.2514 2.5342 4.9158 6.1327 5.7782 3.9650 2.2732
O9 2.3799 3.6627 4.8041 5.0053 4.1655 2.7693 1.3613 2.2514 3.9950 5.7729 6.0705 4.8100 2.4269 0.9703
H10 2.1526 1.0889 2.1679 3.4150 3.8881 3.4099 2.6557 2.5342 3.9950 2.5007 4.3180 4.9783 4.3042 4.4863
H11 3.4121 2.1562 1.0902 2.1631 3.4134 3.8916 4.6368 4.9158 5.7729 2.5007 2.4913 4.3142 4.9797 6.5026
H12 3.8883 3.4082 2.1622 1.0907 2.1610 3.4095 5.3760 6.1327 6.0705 4.3180 2.4913 2.4896 4.3104 6.9892
H13 3.4118 3.8896 3.4135 2.1621 1.0902 2.1569 4.6841 5.7782 4.8100 4.9783 4.3142 2.4896 2.4878 5.7794
H14 2.1620 3.4155 3.8895 3.4101 2.1604 1.0880 2.7520 3.9650 2.4269 4.3042 4.9797 4.3104 2.4878 3.3744
H15 3.1951 4.3522 5.5928 5.9127 5.1271 3.7322 1.8791 2.2732 0.9703 4.4863 6.5026 6.9892 5.7794 3.3744
Maximum atom distance is 6.9892Å 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 120.025 C1 C6 C5 119.885
C1 C7 O8 125.053 C1 C7 O9 113.194
C2 C1 C6 119.871 C2 C1 C7 118.125
C2 C3 C4 120.019 C3 C4 C5 120.098
C4 C5 C6 120.102 C6 C1 C7 122.004
O8 C7 O9 121.753
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.861 C1 C6 H14 119.792
C2 C3 H11 119.896 C3 C2 H10 121.114
C3 C4 H12 119.969 C4 C3 H11 120.084
C4 C5 H13 120.074 C5 C4 H12 119.933
C5 C6 H14 120.323 C6 C5 H13 119.824
C7 O9 H15 106.184

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