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	hartrees
Energy at 0K	-420.924797
Energy at 298.15K	-420.931923
Nuclear repulsion energy	405.028833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3615	57.66
2	A'	3215	3106	3.76
3	A'	3206	3098	6.67
4	A'	3189	3081	25.22
5	A'	3178	3071	18.02
6	A'	3166	3059	0.54
7	A'	1804	1743	334.26
8	A'	1651	1595	17.21
9	A'	1630	1575	5.56
10	A'	1532	1480	1.35
11	A'	1489	1438	17.21
12	A'	1384	1337	84.47
13	A'	1357	1312	6.72
14	A'	1343	1297	4.39
15	A'	1222	1181	182.60
16	A'	1199	1158	112.15
17	A'	1188	1148	0.42
18	A'	1122	1084	46.39
19	A'	1096	1059	77.89
20	A'	1048	1013	14.63
21	A'	1020	986	0.35
22	A'	778	752	10.70
23	A'	643	621	53.15
24	A'	634	613	0.13
25	A'	498	481	6.21
26	A'	385	372	5.09
27	A'	216	209	1.33
28	A"	1006	972	0.12
29	A"	982	949	0.11
30	A"	955	923	1.32
31	A"	862	833	0.06
32	A"	828	800	0.32
33	A"	734	709	150.81
34	A"	707	683	14.73
35	A"	621	600	65.77
36	A"	436	422	9.41
37	A"	417	403	0.55
38	A"	159	153	0.96
39	A"	72	69	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.278	-0.347
C3	1.426	-1.729
C4	0.298	-2.550
C5	-0.978	-1.987
C6	-1.130	-0.604
C7	-0.103	1.705
O8	0.834	2.467
O9	-1.385	2.147
H10	2.140	0.309
H11	2.418	-2.168
H12	0.413	-3.630
H13	-1.854	-2.626
H14	-2.117	-0.160
H15	-1.343	3.115

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3992	2.4163	2.7877	2.4151	1.3993	1.4868	2.3953	2.3716	2.1422	3.3995	3.8731	3.3983	2.1514	3.1896
C2	1.3992		1.3898	2.4112	2.7888	2.4219	2.4737	2.8489	3.6487	1.0837	2.1480	3.3944	3.8739	3.4009	4.3424
C3	2.4163	1.3898		1.3951	2.4172	2.7926	3.7590	4.2375	4.7879	2.1603	1.0850	2.1533	3.4004	3.8754	5.5794
C4	2.7877	2.4112	1.3951		1.3943	2.4139	4.2738	5.0456	4.9893	3.4018	2.1546	1.0855	2.1533	3.3984	5.8977
C5	2.4151	2.7888	2.4172	1.3943		1.3914	3.7937	4.8082	4.1537	3.8723	3.4007	2.1522	1.0851	2.1537	5.1146
C6	1.3993	2.4219	2.7926	2.4139	1.3914		2.5266	3.6452	2.7624	3.3955	3.8776	3.3964	2.1483	1.0828	3.7246
C7	1.4868	2.4737	3.7590	4.2738	3.7937	2.5266		1.2082	1.3558	2.6420	4.6211	5.3592	4.6717	2.7445	1.8775
O8	2.3953	2.8489	4.2375	5.0456	4.8082	3.6452	1.2082		2.2423	2.5218	4.8978	6.1109	5.7593	3.9510	2.2717
O9	2.3716	3.6487	4.7879	4.9893	4.1537	2.7624	1.3558	2.2423		3.9753	5.7515	6.0496	4.7962	2.4197	0.9688
H10	2.1422	1.0837	2.1603	3.4018	3.8723	3.3955	2.6420	2.5218	3.9753		2.4928	4.3011	4.9574	4.2835	4.4725
H11	3.3995	2.1480	1.0850	2.1546	3.4007	3.8776	4.6211	4.8978	5.7515	2.4928		2.4815	4.2969	4.9604	6.4847
H12	3.8731	3.3944	2.1533	1.0855	2.1522	3.3964	5.3592	6.1109	6.0496	4.3011	2.4815		2.4791	4.2947	6.9690
H13	3.3983	3.8739	3.4004	2.1533	1.0851	2.1483	4.6717	5.7593	4.7962	4.9574	4.2969	2.4791		2.4810	5.7638
H14	2.1514	3.4009	3.8754	3.3984	2.1537	1.0828	2.7445	3.9510	2.4197	4.2835	4.9604	4.2947	2.4810		3.3644
H15	3.1896	4.3424	5.5794	5.8977	5.1146	3.7246	1.8775	2.2717	0.9688	4.4725	6.4847	6.9690	5.7638	3.3644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.080	C1	C2	H10	118.708
C1	C6	C5	119.860	C1	C6	H14	119.622
C1	C7	O8	125.124	C1	C7	O9	113.010
C2	C1	C6	119.865	C2	C1	C7	117.969
C2	C3	C4	119.956	C2	C3	H11	119.932
C3	C2	H10	121.212	C3	C4	C5	120.124
C3	C4	H12	119.961	C4	C3	H11	120.113
C4	C5	C6	120.116	C4	C5	H13	120.055
C5	C4	H12	119.915	C5	C6	H14	120.519
C6	C1	C7	122.166	C6	C5	H13	119.829
C7	O9	H15	106.551	O8	C7	O9	121.866

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: B3LYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.141
2	C	-0.161
3	C	-0.196
4	C	-0.173
5	C	-0.196
6	C	-0.155
7	C	0.439
8	O	-0.331
9	O	-0.524
10	H	0.220
11	H	0.201
12	H	0.200
13	H	0.200
14	H	0.219
15	H	0.398

	x	y	z	Total
	-1.156	-1.484	0.000	1.881
CHELPG
AIM
ESP

	x	y	z
x	12.985	-0.330	0.000
y	-0.330	16.197	0.000
z	0.000	0.000	5.006

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)