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	hartrees
Energy at 0K	-420.939441
Energy at 298.15K	-420.946578
Nuclear repulsion energy	405.097338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3646	87.84
2	A'	3211	3105	2.51
3	A'	3202	3096	5.35
4	A'	3188	3082	16.53
5	A'	3178	3072	13.08
6	A'	3166	3061	0.39
7	A'	1803	1743	326.63
8	A'	1646	1591	17.23
9	A'	1625	1571	5.45
10	A'	1525	1474	1.46
11	A'	1483	1434	17.49
12	A'	1376	1331	107.29
13	A'	1350	1306	6.30
14	A'	1339	1295	3.25
15	A'	1213	1173	121.53
16	A'	1190	1151	135.24
17	A'	1184	1145	0.91
18	A'	1118	1081	50.42
19	A'	1093	1057	82.18
20	A'	1046	1012	15.11
21	A'	1019	985	0.40
22	A'	777	751	10.41
23	A'	642	620	51.71
24	A'	633	612	0.12
25	A'	498	482	5.80
26	A'	384	372	5.00
27	A'	216	209	1.36
28	A"	1018	984	0.04
29	A"	998	965	0.06
30	A"	963	931	1.14
31	A"	867	838	0.05
32	A"	826	799	0.02
33	A"	730	706	135.67
34	A"	707	684	7.49
35	A"	598	578	64.08
36	A"	435	421	9.93
37	A"	416	402	0.61
38	A"	158	153	0.83
39	A"	71	68	0.91

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.278	-0.348
C3	1.424	-1.730
C4	0.295	-2.550
C5	-0.980	-1.986
C6	-1.131	-0.603
C7	-0.102	1.705
O8	0.838	2.464
O9	-1.384	2.148
H10	2.138	0.309
H11	2.415	-2.169
H12	0.409	-3.628
H13	-1.856	-2.624
H14	-2.117	-0.156
H15	-1.332	3.115

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3989	2.4154	2.7865	2.4145	1.3991	1.4874	2.3944	2.3725	2.1402	3.3978	3.8708	3.3969	2.1499	3.1858
C2	1.3989		1.3896	2.4110	2.7891	2.4223	2.4735	2.8464	3.6491	1.0829	2.1469	3.3930	3.8731	3.3999	4.3364
C3	2.4154	1.3896		1.3950	2.4173	2.7925	3.7585	4.2348	4.7878	2.1609	1.0839	2.1523	3.3995	3.8745	5.5739
C4	2.7865	2.4110	1.3950		1.3942	2.4134	4.2731	5.0431	4.9889	3.4018	2.1535	1.0843	2.1523	3.3978	5.8938
C5	2.4145	2.7891	2.4173	1.3942		1.3912	3.7937	4.8067	4.1537	3.8718	3.3996	2.1510	1.0840	2.1539	5.1129
C6	1.3991	2.4223	2.7925	2.4134	1.3912		2.5268	3.6444	2.7626	3.3942	3.8764	3.3948	2.1474	1.0820	3.7232
C7	1.4874	2.4735	3.7585	4.2731	3.7937	2.5268		1.2080	1.3564	2.6392	4.6198	5.3574	4.6709	2.7429	1.8713
O8	2.3944	2.8464	4.2348	5.0431	4.8067	3.6444	1.2080		2.2439	2.5166	4.8943	6.1072	5.7573	3.9490	2.2654
O9	2.3725	3.6491	4.7878	4.9889	4.1537	2.7626	1.3564	2.2439		3.9731	5.7506	6.0482	4.7957	2.4182	0.9681
H10	2.1402	1.0829	2.1609	3.4018	3.8718	3.3942	2.6392	2.5166	3.9731		2.4941	4.3004	4.9558	4.2803	4.4625
H11	3.3978	2.1469	1.0839	2.1535	3.3996	3.8764	4.6198	4.8943	5.7506	2.4941		2.4800	4.2949	4.9584	6.4778
H12	3.8708	3.3930	2.1523	1.0843	2.1510	3.3948	5.3574	6.1072	6.0482	4.3004	2.4800		2.4777	4.2934	6.9643
H13	3.3969	3.8731	3.3995	2.1523	1.0840	2.1474	4.6709	5.7573	4.7957	4.9558	4.2949	2.4777		2.4816	5.7630
H14	2.1499	3.3999	3.8745	3.3978	2.1539	1.0820	2.7429	3.9490	2.4182	4.2803	4.9584	4.2934	2.4816		3.3640
H15	3.1858	4.3364	5.5739	5.8938	5.1129	3.7232	1.8713	2.2654	0.9681	4.4625	6.4778	6.9643	5.7630	3.3640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.038	C1	C2	H10	118.604
C1	C6	C5	119.834	C1	C6	H14	119.559
C1	C7	O8	125.012	C1	C7	O9	112.999
C2	C1	C6	119.924	C2	C1	C7	117.929
C2	C3	C4	119.957	C2	C3	H11	119.941
C3	C2	H10	121.357	C3	C4	C5	120.149
C3	C4	H12	119.948	C4	C3	H11	120.101
C4	C5	C6	120.098	C4	C5	H13	120.056
C5	C4	H12	119.903	C5	C6	H14	120.607
C6	C1	C7	122.148	C6	C5	H13	119.846
C7	O9	H15	106.020	O8	C7	O9	121.989

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

using model chemistry: B3LYP/6-311G**

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	-0.229
2	C	-0.024
3	C	-0.097
4	C	-0.073
5	C	-0.098
6	C	-0.018
7	C	0.426
8	O	-0.335
9	O	-0.337
10	H	0.114
11	H	0.102
12	H	0.102
13	H	0.101
14	H	0.111
15	H	0.254

	x	y	z	Total
	-1.171	-1.524	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	13.055	-0.324	0.000
y	-0.324	16.265	0.000
z	0.000	0.000	5.139

<r²>	329.437
(<r²>)^1/2	18.150

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

using model chemistry: B3LYP/6-311G**

States and conformations

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