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	hartrees
Energy at 0K	-420.705447
Energy at 298.15K	-420.712645
Nuclear repulsion energy	402.473334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3492	49.39
2	A'	3250	3127	3.01
3	A'	3237	3114	8.51
4	A'	3223	3100	20.10
5	A'	3211	3089	15.81
6	A'	3198	3077	0.62
7	A'	1727	1661	266.03
8	A'	1664	1600	19.23
9	A'	1638	1576	12.83
10	A'	1552	1493	3.61
11	A'	1510	1453	16.88
12	A'	1389	1337	100.28
13	A'	1386	1334	23.11
14	A'	1376	1323	2.31
15	A'	1238	1191	4.11
16	A'	1225	1178	0.47
17	A'	1201	1155	144.65
18	A'	1129	1086	11.79
19	A'	1083	1042	164.50
20	A'	1060	1020	73.44
21	A'	1036	996	1.04
22	A'	781	751	1.78
23	A'	650	626	0.99
24	A'	634	610	48.71
25	A'	502	483	7.03
26	A'	388	373	8.58
27	A'	216	207	1.16
28	A"	1047	1008	0.29
29	A"	1022	983	0.05
30	A"	988	950	3.29
31	A"	891	857	0.02
32	A"	831	799	6.12
33	A"	730	702	130.71
34	A"	716	688	18.19
35	A"	615	592	111.46
36	A"	444	427	9.77
37	A"	426	409	0.53
38	A"	164	157	0.57
39	A"	77	74	0.83

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.296	-0.323
C3	1.469	-1.707
C4	0.351	-2.553
C5	-0.941	-2.011
C6	-1.120	-0.626
C7	-0.136	1.692
O8	0.800	2.504
O9	-1.452	2.120
H10	2.145	0.351
H11	2.469	-2.127
H12	0.487	-3.630
H13	-1.805	-2.667
H14	-2.114	-0.195
H15	-1.476	3.100

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4058	2.4257	2.7980	2.4240	1.4056	1.4755	2.4174	2.3884	2.1491	3.4091	3.8835	3.4074	2.1547	3.2336
C2	1.4058		1.3954	2.4218	2.8021	2.4350	2.4718	2.8702	3.6760	1.0842	2.1528	3.4046	3.8871	3.4118	4.4042
C3	2.4257	1.3954		1.4016	2.4289	2.8062	3.7594	4.2645	4.8141	2.1662	1.0849	2.1590	3.4118	3.8890	5.6377
C4	2.7980	2.4218	1.4016		1.4010	2.4247	4.2729	5.0770	5.0082	3.4131	2.1604	1.0855	2.1593	3.4113	5.9408
C5	2.4240	2.8021	2.4289	1.4010		1.3968	3.7896	4.8392	4.1620	3.8861	3.4121	2.1583	1.0850	2.1622	5.1390
C6	1.4056	2.4350	2.8062	2.4247	1.3968		2.5183	3.6721	2.7652	3.4086	3.8911	3.4069	2.1530	1.0829	3.7427
C7	1.4755	2.4718	3.7594	4.2729	3.7896	2.5183		1.2392	1.3833	2.6467	4.6236	5.3584	4.6678	2.7333	1.9435
O8	2.4174	2.8702	4.2645	5.0770	4.8392	3.6721	1.2392		2.2842	2.5395	4.9235	6.1422	5.7903	3.9716	2.3524
O9	2.3884	3.6760	4.8141	5.0082	4.1620	2.7652	1.3833	2.2842		4.0085	5.7803	6.0674	4.7996	2.4070	0.9808
H10	2.1491	1.0842	2.1662	3.4131	3.8861	3.4086	2.6467	2.5395	4.0085		2.4992	4.3122	4.9711	4.2939	4.5467
H11	3.4091	2.1528	1.0849	2.1604	3.4121	3.8911	4.6236	4.9235	5.7803	2.4992		2.4876	4.3083	4.9739	6.5492
H12	3.8835	3.4046	2.1590	1.0855	2.1583	3.4069	5.3584	6.1422	6.0674	4.3122	2.4876		2.4858	4.3084	7.0102
H13	3.4074	3.8871	3.4118	2.1593	1.0850	2.1530	4.6678	5.7903	4.7996	4.9711	4.3083	2.4858		2.4915	5.7764
H14	2.1547	3.4118	3.8890	3.4113	2.1622	1.0829	2.7333	3.9716	2.4070	4.2939	4.9739	4.3084	2.4915		3.3559
H15	3.2336	4.4042	5.6377	5.9408	5.1390	3.7427	1.9435	2.3524	0.9808	4.5467	6.5492	7.0102	5.7764	3.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.980	C1	C2	H10	118.761
C1	C6	C5	119.757	C1	C6	H14	119.394
C1	C7	O8	125.653	C1	C7	O9	113.290
C2	C1	C6	120.013	C2	C1	C7	118.138
C2	C3	C4	119.967	C2	C3	H11	119.921
C3	C2	H10	121.259	C3	C4	C5	120.145
C3	C4	H12	119.936	C4	C3	H11	120.112
C4	C5	C6	120.140	C4	C5	H13	120.049
C5	C4	H12	119.919	C5	C6	H14	120.849
C6	C1	C7	121.849	C6	C5	H13	119.811
C7	O9	H15	109.406	O8	C7	O9	121.057

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	0.048
2	C	-0.122
3	C	-0.138
4	C	-0.106
5	C	-0.139
6	C	-0.112
7	C	0.416
8	O	-0.414
9	O	-0.568
10	H	0.169
11	H	0.137
12	H	0.136
13	H	0.135
14	H	0.169
15	H	0.389

	x	y	z	Total
	-1.113	-1.782	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	12.485	-0.343	0.000
y	-0.343	15.842	0.000
z	0.000	0.000	3.583

<r²>	0.000
(<r²>)^1/2	0.000

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)