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	hartrees
Energy at 0K	-420.356646
Energy at 298.15K	-420.363538
Nuclear repulsion energy	403.206216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3606	58.35
2	A'	3149	3117	3.20
3	A'	3143	3111	6.54
4	A'	3132	3100	12.61
5	A'	3122	3090	9.91
6	A'	3110	3078	0.20
7	A'	1757	1739	244.28
8	A'	1600	1584	15.27
9	A'	1581	1565	3.28
10	A'	1476	1461	1.63
11	A'	1435	1420	15.78
12	A'	1361	1347	1.97
13	A'	1346	1333	107.70
14	A'	1288	1274	6.13
15	A'	1178	1165	78.59
16	A'	1151	1139	90.77
17	A'	1148	1136	29.48
18	A'	1085	1074	49.82
19	A'	1064	1053	70.77
20	A'	1022	1011	13.05
21	A'	986	976	1.59
22	A'	753	745	9.14
23	A'	611	605	46.70
24	A'	606	599	0.03
25	A'	481	476	5.60
26	A'	372	368	5.08
27	A'	207	205	1.37
28	A"	967	957	0.22
29	A"	937	927	0.32
30	A"	920	911	0.74
31	A"	841	832	0.07
32	A"	803	794	0.05
33	A"	710	702	100.19
34	A"	689	681	6.93
35	A"	602	596	47.18
36	A"	421	417	5.79
37	A"	397	393	0.40
38	A"	153	151	0.52
39	A"	69	68	0.88

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.270	-0.379
C3	1.384	-1.770
C4	0.231	-2.566
C5	-1.036	-1.969
C6	-1.155	-0.577
C7	-0.056	1.711
O8	0.915	2.448
O9	-1.335	2.190
H10	2.148	0.270
H11	2.373	-2.236
H12	0.320	-3.656
H13	-1.935	-2.592
H14	-2.138	-0.103
H15	-1.229	3.163

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4055	2.4267	2.7992	2.4254	1.4057	1.4882	2.4053	2.3769	2.1488	3.4175	3.8926	3.4162	2.1632	3.1855
C2	1.4055		1.3952	2.4210	2.8010	2.4331	2.4751	2.8496	3.6586	1.0925	2.1597	3.4114	3.8941	3.4193	4.3343
C3	2.4267	1.3952		1.4014	2.4286	2.8056	3.7668	4.2439	4.8036	2.1782	1.0930	2.1655	3.4191	3.8971	5.5816
C4	2.7992	2.4210	1.4014		1.4007	2.4244	4.2864	5.0606	5.0074	3.4234	2.1671	1.0935	2.1658	3.4179	5.9116
C5	2.4254	2.8010	2.4286	1.4007		1.3973	3.8082	4.8291	4.1703	3.8930	3.4194	2.1644	1.0931	2.1676	5.1354
C6	1.4057	2.4331	2.8056	2.4244	1.3973		2.5380	3.6657	2.7732	3.4105	3.8987	3.4141	2.1604	1.0915	3.7403
C7	1.4882	2.4751	3.7668	4.2864	3.8082	2.5380		1.2195	1.3653	2.6337	4.6344	5.3798	4.6948	2.7610	1.8660
O8	2.4053	2.8496	4.2439	5.0606	4.8291	3.6657	1.2195		2.2643	2.5032	4.9058	6.1329	5.7898	3.9786	2.2594
O9	2.3769	3.6586	4.8036	5.0074	4.1703	2.7732	1.3653	2.2643		3.9773	5.7739	6.0759	4.8198	2.4298	0.9780
H10	2.1488	1.0925	2.1782	3.4234	3.8930	3.4105	2.6337	2.5032	3.9773		2.5160	4.3306	4.9861	4.3029	4.4464
H11	3.4175	2.1597	1.0930	2.1671	3.4194	3.8987	4.6344	4.9058	5.7739	2.5160		2.4958	4.3221	4.9901	6.4896
H12	3.8926	3.4114	2.1655	1.0935	2.1644	3.4141	5.3798	6.1329	6.0759	4.3306	2.4958		2.4933	4.3208	6.9921
H13	3.4162	3.8941	3.4191	2.1658	1.0931	2.1604	4.6948	5.7898	4.8198	4.9861	4.3221	2.4933		2.4975	5.7977
H14	2.1632	3.4193	3.8971	3.4179	2.1676	1.0915	2.7610	3.9786	2.4298	4.3029	4.9901	4.3208	2.4975		3.3897
H15	3.1855	4.3343	5.5816	5.9116	5.1354	3.7403	1.8660	2.2594	0.9780	4.4464	6.4896	6.9921	5.7977	3.3897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.104	C1	C2	H10	118.142
C1	C6	C5	119.832	C1	C6	H14	119.522
C1	C7	O8	125.034	C1	C7	O9	112.740
C2	C1	C6	119.881	C2	C1	C7	117.571
C2	C3	C4	119.920	C2	C3	H11	119.956
C3	C2	H10	121.754	C3	C4	C5	120.155
C3	C4	H12	119.942	C4	C3	H11	120.124
C4	C5	C6	120.108	C4	C5	H13	120.055
C5	C4	H12	119.903	C5	C6	H14	120.646
C6	C1	C7	122.548	C6	C5	H13	119.838
C7	O9	H15	104.340	O8	C7	O9	122.226

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.165
2	C	-0.169
3	C	-0.108
4	C	-0.113
5	C	-0.102
6	C	-0.201
7	C	0.340
8	O	-0.330
9	O	-0.360
10	H	0.130
11	H	0.110
12	H	0.110
13	H	0.109
14	H	0.125
15	H	0.294

	x	y	z	Total
	-1.186	-1.372	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	13.172	-0.354	0.000
y	-0.354	16.940	0.000
z	0.000	0.000	5.147

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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