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	hartrees
Energy at 0K	-418.398829
Energy at 298.15K	-418.406125
Nuclear repulsion energy	404.995684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3402	51.81
2	A'	3271	3106	1.20
3	A'	3254	3090	6.53
4	A'	3243	3080	6.13
5	A'	3234	3071	7.70
6	A'	3222	3059	0.35
7	A'	1795	1704	208.11
8	A'	1662	1578	14.40
9	A'	1641	1558	5.31
10	A'	1553	1475	2.43
11	A'	1517	1440	18.92
12	A'	1420	1349	111.56
13	A'	1384	1314	7.33
14	A'	1362	1294	3.71
15	A'	1245	1182	6.25
16	A'	1236	1174	0.71
17	A'	1207	1146	133.18
18	A'	1132	1075	24.01
19	A'	1092	1037	188.46
20	A'	1069	1015	28.88
21	A'	1046	993	4.45
22	A'	789	749	4.39
23	A'	659	626	0.23
24	A'	641	609	52.70
25	A'	506	481	6.13
26	A'	395	375	8.69
27	A'	216	205	1.18
28	A"	1063	1009	0.20
29	A"	1039	987	0.12
30	A"	996	946	2.92
31	A"	896	850	0.02
32	A"	852	809	0.24
33	A"	744	706	164.92
34	A"	739	702	16.66
35	A"	602	572	102.51
36	A"	444	422	14.69
37	A"	432	411	3.36
38	A"	166	158	1.97
39	A"	98	93	0.57

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.280	-0.335
C3	1.435	-1.715
C4	0.308	-2.539
C5	-0.971	-1.981
C6	-1.129	-0.599
C7	-0.102	1.689
O8	0.842	2.472
O9	-1.409	2.112
H10	2.131	0.335
H11	2.426	-2.151
H12	0.426	-3.616
H13	-1.842	-2.625
H14	-2.110	-0.144
H15	-1.418	3.102

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3951	2.4087	2.7756	2.4057	1.3949	1.4725	2.4042	2.3588	2.1338	3.3920	3.8591	3.3891	2.1410	3.2126
C2	1.3951		1.3891	2.4090	2.7893	2.4238	2.4504	2.8405	3.6352	1.0828	2.1475	3.3903	3.8723	3.3953	4.3697
C3	2.4087	1.3891		1.3957	2.4205	2.7960	3.7346	4.2287	4.7675	2.1657	1.0829	2.1513	3.4006	3.8768	5.5988
C4	2.7756	2.4090	1.3957		1.3953	2.4137	4.2473	5.0389	4.9571	3.4036	2.1532	1.0835	2.1516	3.4026	5.8993
C5	2.4057	2.7893	2.4205	1.3953		1.3908	3.7715	4.8079	4.1162	3.8716	3.4013	2.1506	1.0830	2.1610	5.1033
C6	1.3949	2.4238	2.7960	2.4137	1.3908		2.5081	3.6491	2.7255	3.3912	3.8789	3.3939	2.1475	1.0810	3.7131
C7	1.4725	2.4504	3.7346	4.2473	3.7715	2.5081		1.2262	1.3735	2.6106	4.5972	5.3307	4.6516	2.7188	1.9315
O8	2.4042	2.8405	4.2287	5.0389	4.8079	3.6491	1.2262		2.2790	2.4949	4.8867	6.1016	5.7602	3.9441	2.3461
O9	2.3588	3.6352	4.7675	4.9571	4.1162	2.7255	1.3735	2.2790		3.9599	5.7337	6.0142	4.7566	2.3626	0.9908
H10	2.1338	1.0828	2.1657	3.4036	3.8716	3.3912	2.6106	2.4949	3.9599		2.5041	4.3031	4.9546	4.2675	4.4998
H11	3.3920	2.1475	1.0829	2.1532	3.4013	3.8789	4.5972	4.8867	5.7337	2.5041		2.4784	4.2941	4.9597	6.5096
H12	3.8591	3.3903	2.1513	1.0835	2.1506	3.3939	5.3307	6.1016	6.0142	4.3031	2.4784		2.4754	4.2991	6.9668
H13	3.3891	3.8723	3.4006	2.1516	1.0830	2.1475	4.6516	5.7602	4.7566	4.9546	4.2941	2.4754		2.4951	5.7432
H14	2.1410	3.3953	3.8768	3.4026	2.1610	1.0810	2.7188	3.9441	2.3626	4.2675	4.9597	4.2991	2.4951		3.3198
H15	3.2126	4.3697	5.5988	5.8993	5.1033	3.7131	1.9315	2.3461	0.9908	4.4998	6.5096	6.9668	5.7432	3.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.798	C1	C2	H10	118.341
C1	C6	C5	119.440	C1	C6	H14	119.155
C1	C7	O8	125.717	C1	C7	O9	111.905
C2	C1	C6	120.626	C2	C1	C7	117.384
C2	C3	C4	119.782	C2	C3	H11	120.118
C3	C2	H10	121.861	C3	C4	C5	120.284
C3	C4	H12	119.873	C4	C3	H11	120.100
C4	C5	C6	120.071	C4	C5	H13	119.968
C5	C4	H12	119.843	C5	C6	H14	121.405
C6	C1	C7	121.990	C6	C5	H13	119.961
C7	O9	H15	108.478	O8	C7	O9	122.378

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

using model chemistry: mPW1PW91/3-21G*

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	-0.141
2	C	-0.185
3	C	-0.222
4	C	-0.211
5	C	-0.219
6	C	-0.199
7	C	0.691
8	O	-0.507
9	O	-0.590
10	H	0.253
11	H	0.231
12	H	0.231
13	H	0.230
14	H	0.252
15	H	0.387

	x	y	z	Total
	-1.159	-1.216	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	11.684	-0.316	0.000
y	-0.316	14.610	0.000
z	0.000	0.000	2.920

<r²>	327.388
(<r²>)^1/2	18.094

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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