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	hartrees
Energy at 0K	-420.835420
Energy at 298.15K	-420.842516
Nuclear repulsion energy	404.364810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3618	75.60
2	A'	3228	3101	2.89
3	A'	3222	3096	5.03
4	A'	3206	3080	18.50
5	A'	3196	3070	13.84
6	A'	3184	3059	0.42
7	A'	1819	1748	294.80
8	A'	1660	1595	17.35
9	A'	1639	1575	4.71
10	A'	1536	1476	1.78
11	A'	1493	1434	17.01
12	A'	1392	1337	134.60
13	A'	1366	1313	4.39
14	A'	1346	1293	3.93
15	A'	1217	1170	109.18
16	A'	1195	1148	141.08
17	A'	1189	1143	1.38
18	A'	1127	1083	53.45
19	A'	1101	1058	54.64
20	A'	1051	1010	10.90
21	A'	1019	979	0.85
22	A'	778	748	10.71
23	A'	637	612	52.18
24	A'	631	607	0.66
25	A'	497	478	5.68
26	A'	384	369	5.51
27	A'	216	207	1.39
28	A"	1012	973	0.06
29	A"	990	951	0.09
30	A"	959	921	1.22
31	A"	869	835	0.05
32	A"	817	785	0.04
33	A"	729	701	123.83
34	A"	705	677	1.16
35	A"	608	584	64.68
36	A"	436	419	6.79
37	A"	416	400	0.43
38	A"	160	154	0.44
39	A"	69	66	0.95

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.273	-0.365
C3	1.401	-1.751
C4	0.260	-2.558
C5	-1.010	-1.976
C6	-1.144	-0.589
C7	-0.079	1.706
O8	0.879	2.454
O9	-1.354	2.174
H10	2.142	0.283
H11	2.388	-2.204
H12	0.361	-3.639
H13	-1.896	-2.604
H14	-2.126	-0.130
H15	-1.277	3.142

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4014	2.4196	2.7910	2.4184	1.4017	1.4872	2.3995	2.3758	2.1431	3.4037	3.8773	3.4026	2.1546	3.1876
C2	1.4014		1.3919	2.4150	2.7940	2.4270	2.4738	2.8467	3.6530	1.0846	2.1506	3.3987	3.8798	3.4068	4.3359
C3	2.4196	1.3919		1.3975	2.4218	2.7981	3.7613	4.2376	4.7953	2.1652	1.0858	2.1559	3.4057	3.8820	5.5781
C4	2.7910	2.4150	1.3975		1.3968	2.4180	4.2775	5.0497	4.9989	3.4078	2.1575	1.0863	2.1563	3.4039	5.9032
C5	2.4184	2.7940	2.4218	1.3968		1.3937	3.7983	4.8160	4.1641	3.8783	3.4060	2.1550	1.0859	2.1573	5.1252
C6	1.4017	2.4270	2.7981	2.4180	1.3937		2.5301	3.6538	2.7706	3.3999	3.8839	3.4011	2.1511	1.0840	3.7334
C7	1.4872	2.4738	3.7613	4.2775	3.7983	2.5301		1.2152	1.3573	2.6382	4.6238	5.3636	4.6777	2.7495	1.8694
O8	2.3995	2.8467	4.2376	5.0497	4.8160	3.6538	1.2152		2.2499	2.5117	4.8964	6.1153	5.7693	3.9628	2.2623
O9	2.3758	3.6530	4.7953	4.9989	4.1641	2.7706	1.3573	2.2499		3.9742	5.7589	6.0604	4.8087	2.4295	0.9715
H10	2.1431	1.0846	2.1652	3.4078	3.8783	3.3999	2.6382	2.5117	3.9742		2.4993	4.3082	4.9642	4.2880	4.4564
H11	3.4037	2.1506	1.0858	2.1575	3.4060	3.8839	4.6238	4.8964	5.7589	2.4993		2.4844	4.3027	4.9678	6.4815
H12	3.8773	3.3987	2.1559	1.0863	2.1550	3.4011	5.3636	6.1153	6.0604	4.3082	2.4844		2.4823	4.3009	6.9762
H13	3.4026	3.8798	3.4057	2.1563	1.0859	2.1511	4.6777	5.7693	4.8087	4.9642	4.3027	2.4823		2.4852	5.7797
H14	2.1546	3.4068	3.8820	3.4039	2.1573	1.0840	2.7495	3.9628	2.4295	4.2880	4.9678	4.3009	2.4852		3.3804
H15	3.1876	4.3359	5.5781	5.9032	5.1252	3.7334	1.8694	2.2623	0.9715	4.4564	6.4815	6.9762	5.7797	3.3804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.038	C1	C2	H10	118.537
C1	C6	C5	119.796	C1	C6	H14	119.634
C1	C7	O8	124.913	C1	C7	O9	113.198
C2	C1	C6	119.952	C2	C1	C7	117.797
C2	C3	C4	119.944	C2	C3	H11	119.934
C3	C2	H10	121.424	C3	C4	C5	120.157
C3	C4	H12	119.933	C4	C3	H11	120.121
C4	C5	C6	120.112	C4	C5	H13	120.056
C5	C4	H12	119.909	C5	C6	H14	120.570
C6	C1	C7	122.251	C6	C5	H13	119.832
C7	O9	H15	105.581	O8	C7	O9	121.889

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

using model chemistry: B3LYP/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	0.038
2	C	-0.093
3	C	-0.094
4	C	-0.073
5	C	-0.093
6	C	-0.098
7	C	0.548
8	O	-0.477
9	O	-0.501
10	H	0.120
11	H	0.095
12	H	0.094
13	H	0.094
14	H	0.115
15	H	0.324

	x	y	z	Total
	-1.203	-1.487	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	12.576	-0.258	0.000
y	-0.258	15.842	0.000
z	0.000	0.000	4.151

<r²>	329.859
(<r²>)^1/2	18.162

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

using model chemistry: B3LYP/6-31G**

States and conformations

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