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	hartrees
Energy at 0K	-420.359458
Energy at 298.15K	-420.366394
Nuclear repulsion energy	402.030024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3571	63.48
2	A'	3151	3133	3.02
3	A'	3145	3127	5.99
4	A'	3134	3116	12.61
5	A'	3124	3105	10.24
6	A'	3112	3094	0.18
7	A'	1755	1745	255.38
8	A'	1613	1603	15.64
9	A'	1592	1583	4.15
10	A'	1474	1466	3.74
11	A'	1434	1426	15.58
12	A'	1378	1370	2.67
13	A'	1345	1337	112.65
14	A'	1277	1270	6.05
15	A'	1175	1168	117.08
16	A'	1143	1136	81.81
17	A'	1138	1131	6.09
18	A'	1086	1080	59.96
19	A'	1061	1055	52.55
20	A'	1021	1015	12.82
21	A'	987	981	1.70
22	A'	754	750	8.99
23	A'	612	609	47.21
24	A'	607	603	0.04
25	A'	481	479	5.62
26	A'	373	371	5.32
27	A'	207	205	1.31
28	A"	984	978	0.02
29	A"	964	959	0.09
30	A"	931	925	0.69
31	A"	839	835	0.06
32	A"	802	797	0.01
33	A"	708	704	95.31
34	A"	689	685	12.92
35	A"	600	597	47.50
36	A"	422	420	7.31
37	A"	401	398	0.45
38	A"	152	152	0.78
39	A"	76	75	0.90

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.276	-0.373
C3	1.398	-1.767
C4	0.245	-2.572
C5	-1.029	-1.979
C6	-1.155	-0.584
C7	-0.068	1.714
O8	0.903	2.461
O9	-1.350	2.187
H10	2.157	0.285
H11	2.395	-2.232
H12	0.341	-3.668
H13	-1.929	-2.611
H14	-2.146	-0.110
H15	-1.244	3.165

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4093	2.4334	2.8075	2.4324	1.4099	1.4911	2.4117	2.3816	2.1578	3.4305	3.9076	3.4296	2.1718	3.1926
C2	1.4093		1.3996	2.4288	2.8095	2.4405	2.4825	2.8585	3.6673	1.0990	2.1693	3.4254	3.9093	3.4321	4.3438
C3	2.4334	1.3996		1.4056	2.4356	2.8138	3.7774	4.2573	4.8150	2.1876	1.0997	2.1749	3.4320	3.9118	5.5952
C4	2.8075	2.4288	1.4056		1.4050	2.4320	4.2977	5.0759	5.0189	3.4371	2.1760	1.1001	2.1747	3.4318	5.9271
C5	2.4324	2.8095	2.4356	1.4050		1.4015	3.8167	4.8423	4.1784	3.9081	3.4324	2.1739	1.0998	2.1776	5.1489
C6	1.4099	2.4405	2.8138	2.4320	1.4015		2.5423	3.6749	2.7771	3.4240	3.9136	3.4278	2.1700	1.0980	3.7497
C7	1.4911	2.4825	3.7774	4.2977	3.8167	2.5423		1.2245	1.3666	2.6447	4.6513	5.3978	4.7088	2.7654	1.8677
O8	2.4117	2.8585	4.2573	5.0759	4.8423	3.6749	1.2245		2.2695	2.5123	4.9243	6.1548	5.8090	3.9881	2.2592
O9	2.3816	3.6673	4.8150	5.0189	4.1784	2.7771	1.3666	2.2695		3.9898	5.7918	6.0938	4.8323	2.4308	0.9841
H10	2.1578	1.0990	2.1876	3.4371	3.9081	3.4240	2.6447	2.5123	3.9898		2.5274	4.3498	5.0079	4.3209	4.4571
H11	3.4305	2.1693	1.0997	2.1760	3.4324	3.9136	4.6513	4.9243	5.7918	2.5274		2.5063	4.3401	5.0115	6.5088
H12	3.9076	3.4254	2.1749	1.1001	2.1739	3.4278	5.3978	6.1548	6.0938	4.3498	2.5063		2.5037	4.3404	7.0143
H13	3.4296	3.9093	3.4320	2.1747	1.0998	2.1700	4.7088	5.8090	4.8323	5.0079	4.3401	2.5037		2.5101	5.8164
H14	2.1718	3.4321	3.9118	3.4318	2.1776	1.0980	2.7654	3.9881	2.4308	4.3209	5.0115	4.3404	2.5101		3.3971
H15	3.1926	4.3438	5.5952	5.9271	5.1489	3.7497	1.8677	2.2592	0.9841	4.4571	6.5088	7.0143	5.8164	3.3971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.069	C1	C2	H10	118.174
C1	C6	C5	119.808	C1	C6	H14	119.475
C1	C7	O8	124.977	C1	C7	O9	112.820
C2	C1	C6	119.921	C2	C1	C7	117.696
C2	C3	C4	119.950	C2	C3	H11	119.963
C3	C2	H10	121.756	C3	C4	C5	120.126
C3	C4	H12	119.958	C4	C3	H11	120.087
C4	C5	C6	120.125	C4	C5	H13	120.009
C5	C4	H12	119.915	C5	C6	H14	120.717
C6	C1	C7	122.383	C6	C5	H13	119.866
C7	O9	H15	104.029	O8	C7	O9	122.203

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.056
2	C	0.054
3	C	0.031
4	C	0.032
5	C	0.029
6	C	0.038
7	C	0.154
8	O	-0.214
9	O	-0.143
10	H	-0.016
11	H	-0.011
12	H	-0.013
13	H	-0.012
14	H	-0.019
15	H	0.145

	x	y	z	Total
	-1.183	-1.261	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	13.424	-0.388	0.000
y	-0.388	17.019	0.000
z	0.000	0.000	4.631

<r²>	333.130
(<r²>)^1/2	18.252

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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