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	hartrees
Energy at 0K	-420.769492
Energy at 298.15K	-420.776609
Nuclear repulsion energy	406.817968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3658	95.66
2	A'	3225	3096	3.58
3	A'	3219	3090	8.06
4	A'	3209	3081	11.58
5	A'	3199	3071	10.52
6	A'	3187	3060	0.32
7	A'	1836	1762	331.55
8	A'	1673	1607	17.90
9	A'	1652	1586	4.44
10	A'	1532	1471	3.64
11	A'	1490	1431	19.69
12	A'	1393	1337	148.29
13	A'	1380	1325	5.20
14	A'	1326	1273	4.83
15	A'	1217	1168	149.02
16	A'	1181	1133	13.78
17	A'	1177	1130	94.49
18	A'	1131	1086	60.27
19	A'	1093	1049	33.09
20	A'	1053	1011	11.55
21	A'	1019	978	0.97
22	A'	782	751	13.88
23	A'	639	613	53.85
24	A'	625	600	0.07
25	A'	501	481	5.78
26	A'	378	363	5.75
27	A'	209	201	1.21
28	A"	1018	977	0.03
29	A"	999	959	0.05
30	A"	962	924	1.12
31	A"	867	832	0.07
32	A"	828	795	0.22
33	A"	731	702	138.69
34	A"	706	677	8.98
35	A"	602	578	62.33
36	A"	431	414	9.84
37	A"	410	394	0.53
38	A"	157	151	0.95
39	A"	72	69	0.93

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.265	-0.364
C3	1.390	-1.743
C4	0.253	-2.542
C5	-1.009	-1.962
C6	-1.139	-0.582
C7	-0.075	1.698
O8	0.878	2.435
O9	-1.339	2.162
H10	2.131	0.284
H11	2.373	-2.197
H12	0.351	-3.621
H13	-1.893	-2.587
H14	-2.117	-0.121
H15	-1.267	3.125

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3927	2.4046	2.7730	2.4032	1.3929	1.4809	2.3831	2.3600	2.1321	3.3864	3.8562	3.3851	2.1443	3.1699
C2	1.3927		1.3842	2.4012	2.7787	2.4137	2.4592	2.8254	3.6283	1.0823	2.1416	3.3823	3.8615	3.3904	4.3109
C3	2.4046	1.3842		1.3898	2.4090	2.7829	3.7398	4.2086	4.7645	2.1581	1.0827	2.1463	3.3899	3.8640	5.5457
C4	2.7730	2.4012	1.3898		1.3891	2.4042	4.2530	5.0158	4.9667	3.3933	2.1478	1.0832	2.1466	3.3882	5.8674
C5	2.4032	2.7787	2.4090	1.3891		1.3858	3.7775	4.7845	4.1375	3.8606	3.3901	2.1452	1.0828	2.1487	5.0933
C6	1.3929	2.4137	2.7829	2.4042	1.3858		2.5167	3.6293	2.7519	3.3832	3.8656	3.3845	2.1419	1.0812	3.7093
C7	1.4809	2.4592	3.7398	4.2530	3.7775	2.5167		1.2044	1.3472	2.6202	4.6002	5.3362	4.6552	2.7352	1.8594
O8	2.3831	2.8254	4.2086	5.0158	4.7845	3.6293	1.2044		2.2345	2.4887	4.8665	6.0784	5.7356	3.9375	2.2539
O9	2.3600	3.6283	4.7645	4.9667	4.1375	2.7519	1.3472	2.2345		3.9462	5.7257	6.0253	4.7816	2.4121	0.9652
H10	2.1321	1.0823	2.1581	3.3933	3.8606	3.3832	2.6202	2.4887	3.9462		2.4926	4.2915	4.9434	4.2675	4.4293
H11	3.3864	2.1416	1.0827	2.1478	3.3901	3.8656	4.6002	4.8665	5.7257	2.4926		2.4731	4.2839	4.9467	6.4475
H12	3.8562	3.3823	2.1463	1.0832	2.1452	3.3845	5.3362	6.0784	6.0253	4.2915	2.4731		2.4708	4.2827	6.9371
H13	3.3851	3.8615	3.3899	2.1466	1.0828	2.1419	4.6552	5.7356	4.7816	4.9434	4.2839	2.4708		2.4763	5.7461
H14	2.1443	3.3904	3.8640	3.3882	2.1487	1.0812	2.7352	3.9375	2.4121	4.2675	4.9467	4.2827	2.4763		3.3552
H15	3.1699	4.3109	5.5457	5.8674	5.0933	3.7093	1.8594	2.2539	0.9652	4.4293	6.4475	6.9371	5.7461	3.3552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.973	C1	C2	H10	118.422
C1	C6	C5	119.731	C1	C6	H14	119.621
C1	C7	O8	124.800	C1	C7	O9	113.040
C2	C1	C6	120.101	C2	C1	C7	117.661
C2	C3	C4	119.909	C2	C3	H11	119.986
C3	C2	H10	121.604	C3	C4	C5	120.200
C3	C4	H12	119.921	C4	C3	H11	120.104
C4	C5	C6	120.086	C4	C5	H13	120.044
C5	C4	H12	119.879	C5	C6	H14	120.648
C6	C1	C7	122.237	C6	C5	H13	119.870
C7	O9	H15	105.859	O8	C7	O9	122.160

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

using model chemistry: B1B95/6-311G**

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	-0.263
2	C	-0.025
3	C	-0.117
4	C	-0.080
5	C	-0.119
6	C	-0.015
7	C	0.439
8	O	-0.340
9	O	-0.340
10	H	0.130
11	H	0.115
12	H	0.114
13	H	0.114
14	H	0.126
15	H	0.262

	x	y	z	Total
	-1.216	-1.441	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	12.913	-0.234	0.000
y	-0.234	16.008	0.000
z	0.000	0.000	5.132

<r²>	326.395
(<r²>)^1/2	18.066

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

using model chemistry: B1B95/6-311G**

States and conformations

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