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

mPW1PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2219 0.0000   0.2205 -0.0242 0.0000
C2 1.2694 -0.3641 0.0000   -0.2234 1.3016 0.0000
C3 1.3959 -1.7483 0.0000   -1.5855 1.5784 0.0000
C4 0.2547 -2.5513 0.0000   -2.5082 0.5317 0.0000
C5 -1.0125 -1.9690 0.0000   -2.0677 -0.7915 0.0000
C6 -1.1434 -0.5835 0.0000   -0.7048 -1.0728 0.0000
C7 -0.0774 1.7039 0.0000   1.6852 -0.2630 0.0000
O8 0.8788 2.4438 0.0000   2.5252 0.6068 0.0000
O9 -1.3425 2.1663 0.0000   2.0068 -1.5710 0.0000
H10 2.1417 0.2889 0.0000   0.5210 2.0974 0.0000
H11 2.3860 -2.2052 0.0000   -1.9315 2.6125 0.0000
H12 0.3537 -3.6377 0.0000   -3.5774 0.7487 0.0000
H13 -1.9028 -2.5988 0.0000   -2.7910 -1.6077 0.0000
H14 -2.1280 -0.1186 0.0000   -0.3502 -2.1023 0.0000
H15 -1.2612 3.1332 0.0000   2.9768 -1.5957 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 O9 H10 H11 H12 H13 H14 H15
C1 1.3981 2.4146 2.7848 2.4135 1.3985 1.4840 2.3895 2.3629 2.1428 3.4035 3.8757 3.4024 2.1551 3.1728
C2 1.3981 1.3900 2.4111 2.7898 2.4227 2.4679 2.8350 3.6366 1.0897 2.1532 3.3993 3.8803 3.4063 4.3169
C3 2.4146 1.3900 1.3953 2.4184 2.7937 3.7534 4.2239 4.7773 2.1695 1.0905 2.1577 3.4065 3.8825 5.5579
C4 2.7848 2.4111 1.3953 1.3946 2.4139 4.2681 5.0339 4.9806 3.4099 2.1592 1.0909 2.1580 3.4052 5.8832
C5 2.4135 2.7898 2.4184 1.3946 1.3917 3.7900 4.8010 4.1484 3.8791 3.4067 2.1567 1.0905 2.1606 5.1083
C6 1.3985 2.4227 2.7937 2.4139 1.3917 2.5235 3.6406 2.7570 3.3990 3.8841 3.4014 2.1536 1.0889 3.7186
C7 1.4840 2.4679 3.7534 4.2681 3.7900 2.5235 1.2091 1.3469 2.6319 4.6205 5.3589 4.6738 2.7434 1.8559
O8 2.3895 2.8350 4.2239 5.0339 4.8010 3.6406 1.2091 2.2386 2.4977 4.8872 6.1042 5.7589 3.9506 2.2483
O9 2.3629 3.6366 4.7773 4.9806 4.1484 2.7570 1.3469 2.2386 3.9578 5.7456 6.0468 4.7979 2.4162 0.9704
H10 2.1428 1.0897 2.1695 3.4099 3.8791 3.3990 2.6319 2.4977 3.9578 2.5060 4.3146 4.9696 4.2891 4.4351
H11 3.4035 2.1532 1.0905 2.1592 3.4067 3.8841 4.6205 4.8872 5.7456 2.5060 2.4865 4.3068 4.9729 6.4654
H12 3.8757 3.3993 2.1577 1.0909 2.1567 3.4014 5.3589 6.1042 6.0468 4.3146 2.4865 2.4842 4.3062 6.9609
H13 3.4024 3.8803 3.4065 2.1580 1.0905 2.1536 4.6738 5.7589 4.7979 4.9696 4.3068 2.4842 2.4904 5.7678
H14 2.1551 3.4063 3.8825 3.4052 2.1606 1.0889 2.7434 3.9506 2.4162 4.2891 4.9729 4.3062 2.4904 3.3654
H15 3.1728 4.3169 5.5579 5.8832 5.1083 3.7186 1.8559 2.2483 0.9704 4.4351 6.4654 6.9609 5.7678 3.3654
Maximum atom distance is 6.9609Å 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 119.996 C1 C6 C5 119.763
C1 C7 O8 124.743 C1 C7 O9 113.070
C2 C1 C6 120.063 C2 C1 C7 117.768
C2 C3 C4 119.912 C3 C4 C5 120.190
C4 C5 C6 120.075 C6 C1 C7 122.168
O8 C7 O9 122.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.403 C1 C6 H14 119.568
C2 C3 H11 119.985 C3 C2 H10 121.601
C3 C4 H12 119.924 C4 C3 H11 120.102
C4 C5 H13 120.044 C5 C4 H12 119.887
C5 C6 H14 120.669 C6 C5 H13 119.881
C7 O9 H15 105.275

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