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	hartrees
Energy at 0K	-420.983196
Energy at 298.15K	-420.990349
Nuclear repulsion energy	405.738151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3630	89.96
2	A'	3213	3105	2.56
3	A'	3204	3097	5.00
4	A'	3190	3084	14.23
5	A'	3180	3074	11.51
6	A'	3168	3063	0.35
7	A'	1792	1732	330.95
8	A'	1646	1591	17.02
9	A'	1626	1571	5.19
10	A'	1531	1480	1.30
11	A'	1488	1438	16.25
12	A'	1372	1326	112.13
13	A'	1356	1311	5.23
14	A'	1341	1296	1.71
15	A'	1212	1172	63.18
16	A'	1191	1151	158.44
17	A'	1187	1147	1.61
18	A'	1118	1080	42.93
19	A'	1094	1057	106.39
20	A'	1050	1015	16.56
21	A'	1024	989	0.24
22	A'	777	751	8.84
23	A'	640	619	48.79
24	A'	634	613	0.49
25	A'	498	481	5.82
26	A'	385	372	4.70
27	A'	218	210	1.49
28	A"	1024	990	0.07
29	A"	1006	972	0.05
30	A"	972	939	1.26
31	A"	871	842	0.05
32	A"	829	802	0.06
33	A"	733	708	118.69
34	A"	710	687	10.03
35	A"	595	575	60.53
36	A"	438	423	9.28
37	A"	417	403	0.48
38	A"	159	153	0.65
39	A"	65	63	1.08

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.277	-0.344
C3	1.427	-1.722
C4	0.304	-2.544
C5	-0.969	-1.986
C6	-1.125	-0.607
C7	-0.108	1.701
O8	0.827	2.464
O9	-1.391	2.141
H10	2.134	0.313
H11	2.418	-2.157
H12	0.422	-3.620
H13	-1.842	-2.626
H14	-2.111	-0.167
H15	-1.345	3.108

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3961	2.4106	2.7815	2.4100	1.3961	1.4849	2.3915	2.3720	2.1365	3.3907	3.8635	3.3900	2.1463	3.1854
C2	1.3961		1.3863	2.4056	2.7824	2.4159	2.4704	2.8442	3.6466	1.0806	2.1419	3.3854	3.8639	3.3924	4.3347
C3	2.4106	1.3863		1.3918	2.4113	2.7853	3.7523	4.2293	4.7826	2.1548	1.0815	2.1475	3.3915	3.8649	5.5692
C4	2.7815	2.4056	1.3918		1.3908	2.4077	4.2658	5.0359	4.9833	3.3934	2.1486	1.0820	2.1474	3.3888	5.8881
C5	2.4100	2.7824	2.4113	1.3908		1.3880	3.7866	4.7993	4.1491	3.8627	3.3915	2.1462	1.0816	2.1473	5.1080
C6	1.3961	2.4159	2.7853	2.4077	1.3880		2.5219	3.6388	2.7611	3.3865	3.8668	3.3871	2.1425	1.0797	3.7214
C7	1.4849	2.4704	3.7523	4.2658	3.7866	2.5219		1.2073	1.3563	2.6377	4.6116	5.3477	4.6613	2.7390	1.8727
O8	2.3915	2.8442	4.2293	5.0359	4.7993	3.6388	1.2073		2.2419	2.5171	4.8871	6.0977	5.7472	3.9444	2.2652
O9	2.3720	3.6466	4.7826	4.9833	4.1491	2.7611	1.3563	2.2419		3.9716	5.7432	6.0401	4.7885	2.4184	0.9678
H10	2.1365	1.0806	2.1548	3.3934	3.8627	3.3865	2.6377	2.5171	3.9716		2.4862	4.2897	4.9443	4.2725	4.4626
H11	3.3907	2.1419	1.0815	2.1486	3.3915	3.8668	4.6116	4.8871	5.7432	2.4862		2.4745	4.2850	4.9464	6.4711
H12	3.8635	3.3854	2.1475	1.0820	2.1462	3.3871	5.3477	6.0977	6.0401	4.2897	2.4745		2.4724	4.2822	6.9562
H13	3.3900	3.8639	3.3915	2.1474	1.0816	2.1425	4.6613	5.7472	4.7885	4.9443	4.2850	2.4724		2.4731	5.7555
H14	2.1463	3.3924	3.8649	3.3888	2.1473	1.0797	2.7390	3.9444	2.4184	4.2725	4.9464	4.2822	2.4731		3.3640
H15	3.1854	4.3347	5.5692	5.8881	5.1080	3.7214	1.8727	2.2652	0.9678	4.4626	6.4711	6.9562	5.7555	3.3640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.086	C1	C2	H10	118.679
C1	C6	C5	119.905	C1	C6	H14	119.657
C1	C7	O8	125.004	C1	C7	O9	113.126
C2	C1	C6	119.818	C2	C1	C7	118.040
C2	C3	C4	119.974	C2	C3	H11	119.926
C3	C2	H10	121.235	C3	C4	C5	120.123
C3	C4	H12	119.956	C4	C3	H11	120.100
C4	C5	C6	120.094	C4	C5	H13	120.069
C5	C4	H12	119.920	C5	C6	H14	120.438
C6	C1	C7	122.142	C6	C5	H13	119.837
C7	O9	H15	106.166	O8	C7	O9	121.870

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.021
2	C	-0.100
3	C	-0.105
4	C	-0.096
5	C	-0.101
6	C	-0.118
7	C	0.317
8	O	-0.321
9	O	-0.260
10	H	0.130
11	H	0.112
12	H	0.114
13	H	0.110
14	H	0.125
15	H	0.212

	x	y	z	Total
	-1.197	-1.644	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	13.567	-0.340	0.000
y	-0.340	16.943	0.000
z	0.000	0.000	6.148

<r²>	328.737
(<r²>)^1/2	18.131

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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