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	hartrees
Energy at 0K	-73.882074
Energy at 298.15K	-73.888854
HF Energy	-73.119716
Nuclear repulsion energy	200.255747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3519	59.49
2	A'	3219	3110	6.42
3	A'	3201	3093	21.17
4	A'	3188	3080	33.17
5	A'	3167	3060	20.26
6	A'	3148	3042	0.37
7	A'	1662	1606	176.79
8	A'	1614	1559	14.43
9	A'	1593	1539	22.98
10	A'	1500	1450	11.75
11	A'	1459	1409	14.97
12	A'	1398	1351	2.51
13	A'	1352	1307	1.70
14	A'	1340	1295	93.62
15	A'	1213	1172	5.57
16	A'	1192	1152	126.86
17	A'	1192	1152	14.05
18	A'	1095	1058	4.54
19	A'	1038	1003	49.76
20	A'	1013	979	179.61
21	A'	989	956	37.41
22	A'	742	717	1.15
23	A'	615	594	0.26
24	A'	596	576	40.42
25	A'	478	462	6.95
26	A'	369	356	9.81
27	A'	208	201	0.85
28	A"	922	891	0.21
29	A"	906	875	4.99
30	A"	890	860	0.31
31	A"	848	819	0.04
32	A"	768	742	40.89
33	A"	698	674	136.35
34	A"	625	603	45.40
35	A"	586	566	106.55
36	A"	422	407	10.51
37	A"	399	386	0.56
38	A"	164	159	0.92
39	A"	58	56	0.46

Atom	x (Å)	y (Å)
C1	0.000	0.227
C2	1.351	-0.284
C3	1.566	-1.705
C4	0.442	-2.609
C5	-0.902	-2.088
C6	-1.133	-0.668
C7	-0.189	1.730
O8	0.733	2.606
O9	-1.565	2.107
H10	2.193	0.420
H11	2.592	-2.102
H12	0.611	-3.697
H13	-1.759	-2.778
H14	-2.150	-0.260
H15	-1.637	3.096

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4441	2.4870	2.8707	2.4846	1.4440	1.5153	2.4897	2.4457	2.2020	3.4849	3.9713	3.4825	2.2044	3.3034
C2	1.4441		1.4374	2.4967	2.8864	2.5133	2.5356	2.9556	3.7701	1.0981	2.2016	3.4924	3.9869	3.5008	4.5114
C3	2.4870	1.4374		1.4426	2.4981	2.8914	3.8580	4.3913	4.9327	2.2158	1.1004	2.2092	3.4944	3.9874	5.7717
C4	2.8707	2.4967	1.4426		1.4422	2.4999	4.3855	5.2239	5.1254	3.4993	2.2093	1.1006	2.2081	3.4988	6.0726
C5	2.4846	2.8864	2.4981	1.4422		1.4383	3.8843	4.9709	4.2466	3.9843	3.4949	2.2089	1.1005	2.2135	5.2358
C6	1.4440	2.5133	2.8914	2.4999	1.4383		2.5776	3.7688	2.8084	3.5000	3.9918	3.4949	2.2011	1.0961	3.7979
C7	1.5153	2.5356	3.8580	4.3855	3.8843	2.5776		1.2719	1.4257	2.7194	4.7355	5.4861	4.7743	2.7936	1.9904
O8	2.4897	2.9556	4.3913	5.2239	4.9709	3.7688	1.2719		2.3509	2.6294	5.0623	6.3046	5.9335	4.0650	2.4201
O9	2.4457	3.7701	4.9327	5.1254	4.2466	2.8084	1.4257	2.3509		4.1192	5.9156	6.1981	4.8890	2.4377	0.9919
H10	2.2020	1.0981	2.2158	3.4993	3.9843	3.5000	2.7194	2.6294	4.1192		2.5534	4.4108	5.0848	4.3964	4.6729
H11	3.4849	2.2016	1.1004	2.2093	3.4949	3.9918	4.7355	5.0623	5.9156	2.5534		2.5438	4.4040	5.0878	6.7015
H12	3.9713	3.4924	2.2092	1.1006	2.2089	3.4949	5.4861	6.3046	6.1981	4.4108	2.5438		2.5420	4.4089	7.1554
H13	3.4825	3.9869	3.4944	2.2081	1.1005	2.2011	4.7743	5.9335	4.8890	5.0848	4.4040	2.5420		2.5489	5.8757
H14	2.2044	3.5008	3.9874	3.4988	2.2135	1.0961	2.7936	4.0650	2.4377	4.3964	5.0878	4.4089	2.5489		3.3945
H15	3.3034	4.5114	5.7717	6.0726	5.2358	3.7979	1.9904	2.4201	0.9919	4.6729	6.7015	7.1554	5.8757	3.3945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.338	C1	C2	H10	119.410
C1	C6	C5	119.089	C1	C6	H14	119.793
C1	C7	O8	126.353	C1	C7	O9	112.489
C2	C1	C6	120.968	C2	C1	C7	117.899
C2	C3	C4	120.203	C2	C3	H11	119.763
C3	C2	H10	121.252	C3	C4	C5	119.979
C3	C4	H12	120.012	C4	C3	H11	120.033
C4	C5	C6	120.423	C4	C5	H13	119.944
C5	C4	H12	120.009	C5	C6	H14	121.117
C6	C1	C7	121.134	C6	C5	H13	119.634
C7	O9	H15	109.518	O8	C7	O9	121.158

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: MP2/CEP-31G

States and conformations

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