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	hartrees
Energy at 0K	-420.336777
Energy at 298.15K	-420.343651
Nuclear repulsion energy	402.415255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3596	56.31
2	A'	3157	3113	3.61
3	A'	3151	3108	6.94
4	A'	3140	3097	14.49
5	A'	3130	3087	10.97
6	A'	3119	3076	0.23
7	A'	1762	1738	250.16
8	A'	1615	1593	16.15
9	A'	1595	1573	3.99
10	A'	1488	1467	2.16
11	A'	1447	1427	15.18
12	A'	1374	1355	3.02
13	A'	1351	1333	119.45
14	A'	1297	1280	5.56
15	A'	1181	1165	75.92
16	A'	1156	1141	64.43
17	A'	1154	1138	71.70
18	A'	1092	1077	49.05
19	A'	1070	1055	71.38
20	A'	1026	1012	13.46
21	A'	989	975	1.68
22	A'	756	745	8.88
23	A'	613	605	47.34
24	A'	610	602	1.63
25	A'	482	476	6.02
26	A'	373	368	5.53
27	A'	208	205	1.33
28	A"	970	956	0.09
29	A"	948	935	0.15
30	A"	918	905	1.39
31	A"	836	824	0.08
32	A"	787	776	0.31
33	A"	704	694	118.29
34	A"	683	674	8.13
35	A"	602	594	50.13
36	A"	419	413	6.43
37	A"	398	393	0.46
38	A"	153	151	0.61
39	A"	68	67	0.85

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.273	-0.378
C3	1.388	-1.771
C4	0.234	-2.570
C5	-1.036	-1.974
C6	-1.157	-0.579
C7	-0.060	1.712
O8	0.915	2.454
O9	-1.340	2.193
H10	2.152	0.271
H11	2.378	-2.237
H12	0.325	-3.661
H13	-1.934	-2.598
H14	-2.142	-0.105
H15	-1.232	3.168

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4080	2.4305	2.8036	2.4293	1.4085	1.4893	2.4113	2.3823	2.1529	3.4220	3.8979	3.4210	2.1666	3.1916
C2	1.4080		1.3978	2.4257	2.8066	2.4386	2.4788	2.8551	3.6661	1.0933	2.1626	3.4168	3.9006	3.4254	4.3415
C3	2.4305	1.3978		1.4039	2.4331	2.8111	3.7722	4.2521	4.8128	2.1806	1.0939	2.1684	3.4242	3.9035	5.5911
C4	2.8036	2.4257	1.4039		1.4034	2.4291	4.2920	5.0706	5.0169	3.4284	2.1699	1.0943	2.1686	3.4236	5.9225
C5	2.4293	2.8066	2.4331	1.4034		1.3997	3.8124	4.8390	4.1780	3.8995	3.4246	2.1675	1.0939	2.1711	5.1453
C6	1.4085	2.4386	2.8111	2.4291	1.3997		2.5401	3.6740	2.7784	3.4172	3.9050	3.4194	2.1633	1.0925	3.7479
C7	1.4893	2.4788	3.7722	4.2920	3.8124	2.5401		1.2259	1.3677	2.6401	4.6408	5.3862	4.6997	2.7628	1.8690
O8	2.4113	2.8551	4.2521	5.0706	4.8390	3.6740	1.2259		2.2705	2.5093	4.9142	6.1436	5.8007	3.9868	2.2624
O9	2.3823	3.6661	4.8128	5.0169	4.1780	2.7784	1.3677	2.2705		3.9865	5.7839	6.0861	4.8280	2.4340	0.9808
H10	2.1529	1.0933	2.1806	3.4284	3.8995	3.4172	2.6401	2.5093	3.9865		2.5183	4.3360	4.9934	4.3104	4.4545
H11	3.4220	2.1626	1.0939	2.1699	3.4246	3.9050	4.6408	4.9142	5.7839	2.5183		2.4989	4.3278	4.9974	6.4996
H12	3.8979	3.4168	2.1684	1.0943	2.1675	3.4194	5.3862	6.1436	6.0861	4.3360	2.4989		2.4965	4.3273	7.0038
H13	3.4210	3.9006	3.4242	2.1686	1.0939	2.1633	4.6997	5.8007	4.8280	4.9934	4.3278	2.4965		2.5016	5.8087
H14	2.1666	3.4254	3.9035	3.4236	2.1711	1.0925	2.7628	3.9868	2.4340	4.3104	4.9974	4.3273	2.5016		3.3972
H15	3.1916	4.3415	5.5911	5.9225	5.1453	3.7479	1.8690	2.2624	0.9808	4.4545	6.4996	7.0038	5.8087	3.3972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.046	C1	C2	H10	118.253
C1	C6	C5	119.779	C1	C6	H14	119.531
C1	C7	O8	124.977	C1	C7	O9	112.928
C2	C1	C6	119.950	C2	C1	C7	117.615
C2	C3	C4	119.946	C2	C3	H11	119.939
C3	C2	H10	121.701	C3	C4	C5	120.153
C3	C4	H12	119.939	C4	C3	H11	120.115
C4	C5	C6	120.126	C4	C5	H13	120.036
C5	C4	H12	119.908	C5	C6	H14	120.690
C6	C1	C7	122.434	C6	C5	H13	119.838
C7	O9	H15	104.262	O8	C7	O9	122.096

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

using model chemistry: PBEPBE/6-31G**

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	0.039
2	C	-0.102
3	C	-0.107
4	C	-0.085
5	C	-0.106
6	C	-0.106
7	C	0.494
8	O	-0.446
9	O	-0.467
10	H	0.127
11	H	0.107
12	H	0.106
13	H	0.106
14	H	0.123
15	H	0.318

	x	y	z	Total
	-1.187	-1.376	0.000	1.817
CHELPG
AIM
ESP

	x	y	z
x	12.941	-0.315	0.000
y	-0.315	16.598	0.000
z	0.000	0.000	4.229

<r²>	332.210
(<r²>)^1/2	18.227

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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