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	hartrees
Energy at 0K	-419.647004
Energy at 298.15K	-419.653910
HF Energy	-418.336934
Nuclear repulsion energy	404.932794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3567	91.56
2	A'	3299	3082	2.44
3	A'	3291	3075	5.51
4	A'	3280	3065	12.27
5	A'	3271	3056	10.33
6	A'	3259	3046	0.16
7	A'	1838	1717	228.54
8	A'	1687	1577	8.01
9	A'	1666	1557	5.90
10	A'	1560	1458	4.59
11	A'	1514	1414	16.80
12	A'	1478	1381	1.98
13	A'	1416	1323	155.04
14	A'	1367	1277	3.34
15	A'	1237	1156	83.12
16	A'	1220	1140	105.16
17	A'	1212	1133	1.46
18	A'	1141	1066	52.77
19	A'	1116	1043	77.99
20	A'	1066	996	13.17
21	A'	1023	956	1.48
22	A'	785	733	11.82
23	A'	636	594	51.86
24	A'	631	589	0.06
25	A'	501	468	5.59
26	A'	387	362	5.83
27	A'	221	206	1.19
28	A"	936	874	0.14
29	A"	930	869	0.09
30	A"	907	847	0.80
31	A"	858	802	0.11
32	A"	784	732	0.00
33	A"	723	675	142.90
34	A"	625	584	67.73
35	A"	514	481	0.63
36	A"	416	388	5.70
37	A"	395	369	0.47
38	A"	157	147	0.66
39	A"	55	51	0.71

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.276	-0.351
C3	1.413	-1.735
C4	0.280	-2.551
C5	-0.991	-1.977
C6	-1.138	-0.592
C7	-0.092	1.701
O8	0.862	2.462
O9	-1.376	2.146
H10	2.138	0.301
H11	2.399	-2.179
H12	0.388	-3.627
H13	-1.869	-2.610
H14	-2.120	-0.142
H15	-1.308	3.114

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3982	2.4125	2.7849	2.4106	1.3986	1.4837	2.4015	2.3672	2.1400	3.3929	3.8666	3.3910	2.1505	3.1760
C2	1.3982		1.3912	2.4148	2.7907	2.4267	2.4662	2.8428	3.6429	1.0808	2.1455	3.3944	3.8722	3.4025	4.3226
C3	2.4125	1.3912		1.3956	2.4166	2.7957	3.7514	4.2329	4.7797	2.1615	1.0815	2.1515	3.3963	3.8755	5.5607
C4	2.7849	2.4148	1.3956		1.3951	2.4182	4.2679	5.0459	4.9804	3.4035	2.1513	1.0817	2.1500	3.4004	5.8833
C5	2.4106	2.7907	2.4166	1.3951		1.3926	3.7865	4.8102	4.1412	3.8712	3.3967	2.1505	1.0815	2.1544	5.1012
C6	1.3986	2.4267	2.7957	2.4182	1.3926		2.5207	3.6508	2.7487	3.3964	3.8772	3.3969	2.1453	1.0798	3.7104
C7	1.4837	2.4662	3.7514	4.2679	3.7865	2.5207		1.2201	1.3593	2.6335	4.6109	5.3495	4.6623	2.7400	1.8644
O8	2.4015	2.8428	4.2329	5.0459	4.8102	3.6508	1.2201		2.2605	2.5096	4.8886	6.1070	5.7596	3.9584	2.2661
O9	2.3672	3.6429	4.7797	4.9804	4.1412	2.7487	1.3593	2.2605		3.9697	5.7412	6.0366	4.7810	2.4057	0.9705
H10	2.1400	1.0808	2.1615	3.4035	3.8712	3.3964	2.6335	2.5096	3.9697		2.4936	4.3002	4.9527	4.2812	4.4490
H11	3.3929	2.1455	1.0815	2.1513	3.3967	3.8772	4.6109	4.8886	5.7412	2.4936		2.4782	4.2898	4.9570	6.4624
H12	3.8666	3.3944	2.1515	1.0817	2.1505	3.3969	5.3495	6.1070	6.0366	4.3002	2.4782		2.4756	4.2936	6.9512
H13	3.3910	3.8722	3.3963	2.1500	1.0815	2.1453	4.6623	5.7596	4.7810	4.9527	4.2898	2.4756		2.4803	5.7511
H14	2.1505	3.4025	3.8755	3.4004	2.1544	1.0798	2.7400	3.9584	2.4057	4.2812	4.9570	4.2936	2.4803		3.3557
H15	3.1760	4.3226	5.5607	5.8833	5.1012	3.7104	1.8644	2.2661	0.9705	4.4490	6.4624	6.9512	5.7511	3.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.740	C1	C2	H10	118.815
C1	C6	C5	119.456	C1	C6	H14	119.831
C1	C7	O8	125.010	C1	C7	O9	112.672
C2	C1	C6	120.386	C2	C1	C7	117.657
C2	C3	C4	120.109	C2	C3	H11	119.865
C3	C2	H10	121.445	C3	C4	C5	119.981
C3	C4	H12	120.035	C4	C3	H11	120.027
C4	C5	C6	120.328	C4	C5	H13	119.953
C5	C4	H12	119.984	C5	C6	H14	120.713
C6	C1	C7	121.957	C6	C5	H13	119.719
C7	O9	H15	105.083	O8	C7	O9	122.317

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

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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