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	hartrees
Energy at 0K	-418.368921
Energy at 298.15K	-418.376526
Nuclear repulsion energy	408.823162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4129	3739	144.23
2	A'	3378	3059	2.88
3	A'	3376	3057	5.45
4	A'	3352	3036	22.94
5	A'	3342	3026	16.21
6	A'	3326	3012	1.04
7	A'	1995	1807	450.06
8	A'	1790	1621	22.18
9	A'	1767	1600	4.94
10	A'	1652	1496	3.31
11	A'	1600	1448	28.99
12	A'	1507	1364	164.94
13	A'	1454	1317	5.85
14	A'	1338	1211	120.90
15	A'	1319	1195	146.36
16	A'	1284	1162	39.52
17	A'	1223	1107	6.55
18	A'	1200	1087	64.50
19	A'	1168	1057	1.87
20	A'	1117	1011	5.38
21	A'	1085	983	0.09
22	A'	836	757	20.33
23	A'	694	629	62.12
24	A'	671	608	0.16
25	A'	534	483	4.71
26	A'	409	370	5.19
27	A'	234	212	1.77
28	A"	1123	1017	0.00
29	A"	1100	996	0.06
30	A"	1074	973	0.37
31	A"	962	871	0.01
32	A"	924	837	4.78
33	A"	814	737	134.25
34	A"	764	691	3.10
35	A"	630	571	81.05
36	A"	477	432	9.32
37	A"	455	412	0.36
38	A"	176	159	0.41
39	A"	71	65	1.39

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.267	-0.349
C3	1.411	-1.722
C4	0.288	-2.532
C5	-0.977	-1.971
C6	-1.123	-0.597
C7	-0.102	1.701
O8	0.826	2.437
O9	-1.353	2.145
H10	2.124	0.297
H11	2.392	-2.160
H12	0.399	-3.601
H13	-1.847	-2.603
H14	-2.102	-0.158
H15	-1.322	3.089

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3877	2.3972	2.7632	2.3963	1.3869	1.4877	2.3693	2.3556	2.1256	3.3718	3.8388	3.3706	2.1347	3.1623
C2	1.3877		1.3798	2.3920	2.7690	2.4029	2.4652	2.8215	3.6176	1.0733	2.1315	3.3660	3.8439	3.3741	4.3044
C3	2.3972	1.3798		1.3846	2.4007	2.7718	3.7418	4.1999	4.7527	2.1407	1.0749	2.1348	3.3747	3.8447	5.5329
C4	2.7632	2.3920	1.3846		1.3831	2.3939	4.2502	4.9980	4.9557	3.3722	2.1372	1.0757	2.1358	3.3680	5.8467
C5	2.3963	2.7690	2.4007	1.3831		1.3818	3.7751	4.7631	4.1332	3.8421	3.3745	2.1331	1.0749	2.1341	5.0724
C6	1.3869	2.4029	2.7718	2.3939	1.3818		2.5148	3.6064	2.7516	3.3679	3.8467	3.3676	2.1322	1.0728	3.6919
C7	1.4877	2.4652	3.7418	4.2502	3.7751	2.5148		1.1844	1.3279	2.6319	4.5961	5.3258	4.6440	2.7300	1.8485
O8	2.3693	2.8215	4.1999	4.9980	4.7631	3.6064	1.1844		2.1986	2.5037	4.8567	6.0539	5.7050	3.9119	2.2445
O9	2.3556	3.6176	4.7527	4.9557	4.1332	2.7516	1.3279	2.1986		3.9380	5.7058	6.0073	4.7731	2.4208	0.9451
H10	2.1256	1.0733	2.1407	3.3722	3.8421	3.3679	2.6319	2.5037	3.9380		2.4710	4.2628	4.9170	4.2501	4.4357
H11	3.3718	2.1315	1.0749	2.1372	3.3745	3.8467	4.5961	4.8567	5.7058	2.4710		2.4600	4.2622	4.9195	6.4302
H12	3.8388	3.3660	2.1348	1.0757	2.1331	3.3676	5.3258	6.0539	6.0073	4.2628	2.4600		2.4579	4.2558	6.9085
H13	3.3706	3.8439	3.3747	2.1358	1.0749	2.1322	4.6440	5.7050	4.7731	4.9170	4.2622	2.4579		2.4584	5.7162
H14	2.1347	3.3741	3.8447	3.3680	2.1341	1.0728	2.7300	3.9119	2.4208	4.2501	4.9195	4.2558	2.4584		3.3391
H15	3.1623	4.3044	5.5329	5.8467	5.0724	3.6919	1.8485	2.2445	0.9451	4.4357	6.4302	6.9085	5.7162	3.3391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.040	C1	C2	H10	118.922
C1	C6	C5	119.874	C1	C6	H14	119.874
C1	C7	O8	124.526	C1	C7	O9	113.454
C2	C1	C6	119.997	C2	C1	C7	117.997
C2	C3	C4	119.828	C2	C3	H11	120.024
C3	C2	H10	121.038	C3	C4	C5	120.314
C3	C4	H12	119.857	C4	C3	H11	120.148
C4	C5	C6	119.948	C4	C5	H13	120.138
C5	C4	H12	119.830	C5	C6	H14	120.252
C6	C1	C7	122.005	C6	C5	H13	119.914
C7	O9	H15	107.632	O8	C7	O9	122.020

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

using model chemistry: HF/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	-0.025
2	C	-0.156
3	C	-0.157
4	C	-0.137
5	C	-0.156
6	C	-0.177
7	C	0.616
8	O	-0.470
9	O	-0.517
10	H	0.188
11	H	0.154
12	H	0.156
13	H	0.153
14	H	0.181
15	H	0.347

	x	y	z	Total
	-1.323	-1.660	0.000	2.123
CHELPG
AIM
ESP

	x	y	z
x	12.078	-0.127	0.000
y	-0.127	14.587	0.000
z	0.000	0.000	5.034

<r²>	324.553
(<r²>)^1/2	18.015

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

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

States and conformations

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