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	hartrees
Energy at 0K	-75.019934
Energy at 298.15K	-75.027052
Nuclear repulsion energy	203.482253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3548	47.37
2	A'	3204	3122	6.11
3	A'	3191	3110	15.68
4	A'	3177	3096	28.10
5	A'	3165	3084	19.91
6	A'	3150	3069	0.99
7	A'	1663	1621	303.79
8	A'	1630	1588	16.09
9	A'	1603	1563	32.34
10	A'	1513	1474	7.74
11	A'	1469	1432	17.52
12	A'	1357	1322	5.13
13	A'	1347	1313	37.21
14	A'	1346	1311	73.96
15	A'	1211	1180	3.65
16	A'	1193	1163	0.37
17	A'	1172	1142	154.20
18	A'	1100	1072	8.78
19	A'	1050	1024	135.37
20	A'	1028	1001	110.18
21	A'	1002	976	4.48
22	A'	754	735	1.04
23	A'	628	612	0.47
24	A'	607	591	48.12
25	A'	486	474	7.55
26	A'	373	363	9.52
27	A'	207	202	1.15
28	A"	1045	1018	0.69
29	A"	1029	1003	0.03
30	A"	994	968	4.96
31	A"	900	877	0.03
32	A"	828	807	24.04
33	A"	724	706	111.00
34	A"	693	675	15.90
35	A"	593	577	125.77
36	A"	440	429	10.48
37	A"	420	410	0.65
38	A"	164	160	0.64
39	A"	74	72	0.83

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.318	-0.303
C3	1.515	-1.699
C4	0.400	-2.571
C5	-0.915	-2.046
C6	-1.119	-0.649
C7	-0.166	1.706
O8	0.761	2.549
O9	-1.509	2.109
H10	2.158	0.386
H11	2.525	-2.103
H12	0.553	-3.649
H13	-1.771	-2.716
H14	-2.120	-0.232
H15	-1.559	3.090

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4190	2.4477	2.8230	2.4464	1.4188	1.4920	2.4473	2.4147	2.1643	3.4331	3.9110	3.4316	2.1683	3.2636
C2	1.4190		1.4100	2.4473	2.8323	2.4611	2.4977	2.9060	3.7154	1.0865	2.1673	3.4320	3.9197	3.4387	4.4487
C3	2.4477	1.4100		1.4163	2.4547	2.8355	3.7976	4.3147	4.8623	2.1816	1.0873	2.1742	3.4401	3.9204	5.6912
C4	2.8230	2.4473	1.4163		1.4156	2.4493	4.3145	5.1333	5.0541	3.4405	2.1762	1.0880	2.1753	3.4385	5.9909
C5	2.4464	2.8323	2.4547	1.4156		1.4111	3.8255	4.8909	4.1965	3.9186	3.4401	2.1732	1.0874	2.1780	5.1762
C6	1.4188	2.4611	2.8355	2.4493	1.4111		2.5405	3.7099	2.7854	3.4365	3.9228	3.4335	2.1673	1.0850	3.7655
C7	1.4920	2.4977	3.7976	4.3145	3.8255	2.5405		1.2534	1.4013	2.6733	4.6637	5.4025	4.7041	2.7514	1.9638
O8	2.4473	2.9060	4.3147	5.1333	4.8909	3.7099	1.2534		2.3118	2.5756	4.9755	6.2013	5.8424	4.0040	2.3822
O9	2.4147	3.7154	4.8623	5.0541	4.1965	2.7854	1.4013	2.3118		4.0514	5.8315	6.1151	4.8319	2.4187	0.9830
H10	2.1643	1.0865	2.1816	3.4405	3.9186	3.4365	2.6733	2.5756	4.0514		2.5156	4.3420	5.0060	4.3226	4.5971
H11	3.4331	2.1673	1.0873	2.1762	3.4401	3.9228	4.6637	4.9755	5.8315	2.5156		2.5055	4.3393	5.0077	6.6068
H12	3.9110	3.4320	2.1742	1.0880	2.1732	3.4335	5.4025	6.2013	6.1151	4.3420	2.5055		2.5038	4.3382	7.0620
H13	3.4316	3.9197	3.4401	2.1753	1.0874	2.1673	4.7041	5.8424	4.8319	5.0060	4.3393	2.5038		2.5090	5.8103
H14	2.1683	3.4387	3.9204	3.4385	2.1780	1.0850	2.7514	4.0040	2.4187	4.3226	5.0077	4.3382	2.5090		3.3688
H15	3.2636	4.4487	5.6912	5.9909	5.1762	3.7655	1.9638	2.3822	0.9830	4.5971	6.6068	7.0620	5.8103	3.3688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.813	C1	C2	H10	118.904
C1	C6	C5	119.645	C1	C6	H14	119.398
C1	C7	O8	125.885	C1	C7	O9	113.106
C2	C1	C6	120.284	C2	C1	C7	118.167
C2	C3	C4	119.970	C2	C3	H11	119.862
C3	C2	H10	121.283	C3	C4	C5	120.181
C3	C4	H12	119.927	C4	C3	H11	120.168
C4	C5	C6	120.107	C4	C5	H13	120.135
C5	C4	H12	119.892	C5	C6	H14	120.956
C6	C1	C7	121.550	C6	C5	H13	119.758
C7	O9	H15	109.651	O8	C7	O9	121.010

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

using model chemistry: B3LYP/CEP-121G

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	0.295
2	C	-0.221
3	C	-0.158
4	C	-0.130
5	C	-0.164
6	C	-0.159
7	C	-0.250
8	O	-0.138
9	O	-0.372
10	H	0.217
11	H	0.160
12	H	0.159
13	H	0.160
14	H	0.218
15	H	0.381

	x	y	z	Total
	-1.090	-2.057	0.000	2.328
CHELPG
AIM
ESP

	x	y	z
x	13.633	-0.382	0.000
y	-0.382	17.136	0.000
z	0.000	0.000	5.402

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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