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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2208 0.0000   0.2190 0.0282 0.0000
C2 1.2932 -0.3390 0.0000   -0.5016 1.2392 0.0000
C3 1.4473 -1.7327 0.0000   -1.9035 1.2139 0.0000
C4 0.3116 -2.5633 0.0000   -2.5821 -0.0186 0.0000
C5 -0.9782 -2.0041 0.0000   -1.8626 -1.2264 0.0000
C6 -1.1382 -0.6095 0.0000   -0.4589 -1.2068 0.0000
C7 -0.1184 1.7174 0.0000   1.7184 0.1021 0.0000
O8 0.8115 2.4793 0.0000   2.3552 1.1218 0.0000
O9 -1.3859 2.1534 0.0000   2.3129 -1.0992 0.0000
H10 2.1498 0.3144 0.0000   0.0370 2.1724 0.0000
H11 2.4360 -2.1660 0.0000   -2.4597 2.1390 0.0000
H12 0.4313 -3.6369 0.0000   -3.6622 -0.0372 0.0000
H13 -1.8468 -2.6451 0.0000   -2.3873 -2.1698 0.0000
H14 -2.1231 -0.1740 0.0000   0.0988 -2.1279 0.0000
H15 -1.3552 3.1079 0.0000   3.2557 -0.9467 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 O9 H10 H11 H12 H13 H14 H15
C1 1.4092 2.4312 2.8015 2.4305 1.4089 1.5013 2.3999 2.3782 2.1519 3.4104 3.8817 3.4094 2.1595 3.1894
C2 1.4092 1.4021 2.4313 2.8164 2.4464 2.4943 2.8592 3.6592 1.0774 2.1550 3.4087 3.8959 3.4203 4.3469
C3 2.4312 1.4021 1.4071 2.4407 2.8190 3.7887 4.2597 4.8092 2.1643 1.0794 2.1583 3.4182 3.8958 5.5933
C4 2.8015 2.4313 1.4071 1.4059 2.4330 4.3022 5.0673 5.0129 3.4147 2.1612 1.0802 2.1600 3.4113 5.9111
C5 2.4305 2.8164 2.4407 1.4059 1.4038 3.8195 4.8274 4.1775 3.8936 3.4180 2.1570 1.0795 2.1587 5.1259
C6 1.4089 2.4464 2.8190 2.4330 1.4038 2.5405 3.6526 2.7740 3.4154 3.8984 3.4101 2.1554 1.0768 3.7237
C7 1.5013 2.4943 3.7887 4.3022 3.8195 2.5405 1.2022 1.3404 2.6671 4.6482 5.3824 4.6924 2.7561 1.8610
O8 2.3999 2.8592 4.2597 5.0673 4.8274 3.6526 1.2022 2.2214 2.5452 4.9212 6.1280 5.7729 3.9563 2.2560
O9 2.3782 3.6592 4.8092 5.0129 4.1775 2.7740 1.3404 2.2214 3.9854 5.7675 6.0688 4.8207 2.4415 0.9550
H10 2.1519 1.0774 2.1643 3.4147 3.8936 3.4154 2.6671 2.5452 3.9854 2.4969 4.3089 4.9731 4.3008 4.4821
H11 3.4104 2.1550 1.0794 2.1612 3.4180 3.8984 4.6482 4.9212 5.7675 2.4969 2.4864 4.3095 4.9753 6.4952
H12 3.8817 3.4087 2.1583 1.0802 2.1570 3.4101 5.3824 6.1280 6.0688 4.3089 2.4864 2.4846 4.3031 6.9774
H13 3.4094 3.8959 3.4182 2.1600 1.0795 2.1554 4.6924 5.7729 4.8207 4.9731 4.3095 2.4846 2.4865 5.7740
H14 2.1595 3.4203 3.8958 3.4113 2.1587 1.0768 2.7561 3.9563 2.4415 4.3008 4.9753 4.3031 2.4865 3.3706
H15 3.1894 4.3469 5.5933 5.9111 5.1259 3.7237 1.8610 2.2560 0.9550 4.4821 6.4952 6.9774 5.7740 3.3706
Maximum atom distance is 6.9774Å 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 119.717 C1 C6 C5 119.563
C1 C7 O8 124.806 C1 C7 O9 113.511
C2 C1 C6 120.486 C2 C1 C7 117.931
C2 C3 C4 119.872 C3 C4 C5 120.380
C4 C5 C6 119.983 C6 C1 C7 121.583
O8 C7 O9 121.683
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 119.257 C1 C6 H14 120.041
C2 C3 H11 119.981 C3 C2 H10 121.026
C3 C4 H12 119.822 C4 C3 H11 120.148
C4 C5 H13 120.133 C5 C4 H12 119.798
C5 C6 H14 120.395 C6 C5 H13 119.884
C7 O9 H15 107.146

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