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	hartrees
Energy at 0K	-420.814146
Energy at 298.15K	-420.821318
Nuclear repulsion energy	406.518885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3631	67.16
2	A'	3242	3094	3.61
3	A'	3235	3087	7.01
4	A'	3221	3074	20.27
5	A'	3210	3064	14.72
6	A'	3198	3052	0.49
7	A'	1843	1759	348.33
8	A'	1680	1603	18.31
9	A'	1659	1583	4.98
10	A'	1546	1475	2.73
11	A'	1500	1432	19.26
12	A'	1408	1344	119.60
13	A'	1381	1318	4.17
14	A'	1352	1290	6.72
15	A'	1239	1183	230.49
16	A'	1205	1150	68.35
17	A'	1192	1138	0.29
18	A'	1142	1090	53.82
19	A'	1110	1059	40.08
20	A'	1060	1011	11.42
21	A'	1026	979	0.81
22	A'	788	752	14.24
23	A'	647	617	55.62
24	A'	633	604	0.03
25	A'	503	480	6.07
26	A'	387	369	5.29
27	A'	215	206	1.42
28	A"	1016	969	0.08
29	A"	994	949	0.13
30	A"	963	919	1.26
31	A"	869	830	0.05
32	A"	837	799	1.11
33	A"	741	707	157.40
34	A"	711	678	17.73
35	A"	628	600	65.68
36	A"	437	417	10.04
37	A"	416	397	0.52
38	A"	159	151	1.16
39	A"	73	70	0.93

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.269	-0.358
C3	1.402	-1.737
C4	0.268	-2.544
C5	-0.998	-1.969
C6	-1.136	-0.589
C7	-0.085	1.699
O8	0.862	2.444
O9	-1.351	2.154
H10	2.135	0.292
H11	2.388	-2.186
H12	0.372	-3.623
H13	-1.880	-2.600
H14	-2.118	-0.133
H15	-1.297	3.117

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3942	2.4078	2.7771	2.4067	1.3947	1.4811	2.3848	2.3590	2.1364	3.3905	3.8616	3.3896	2.1469	3.1738
C2	1.3942		1.3858	2.4039	2.7813	2.4156	2.4623	2.8315	3.6296	1.0832	2.1438	3.3862	3.8654	3.3937	4.3195
C3	2.4078	1.3858		1.3911	2.4111	2.7854	3.7442	4.2163	4.7668	2.1578	1.0840	2.1486	3.3933	3.8677	5.5542
C4	2.7771	2.4039	1.3911		1.3905	2.4068	4.2575	5.0230	4.9691	3.3952	2.1504	1.0845	2.1490	3.3916	5.8732
C5	2.4067	2.7813	2.4111	1.3905		1.3875	3.7806	4.7895	4.1387	3.8643	3.3937	2.1477	1.0841	2.1507	5.0954
C6	1.3947	2.4156	2.7854	2.4068	1.3875		2.5178	3.6316	2.7514	3.3876	3.8694	3.3885	2.1444	1.0824	3.7095
C7	1.4811	2.4623	3.7442	4.2575	3.7806	2.5178		1.2044	1.3457	2.6283	4.6055	5.3419	4.6589	2.7366	1.8655
O8	2.3848	2.8315	4.2163	5.0230	4.7895	3.6316	1.2044		2.2317	2.5008	4.8754	6.0871	5.7410	3.9392	2.2609
O9	2.3590	3.6296	4.7668	4.9691	4.1387	2.7514	1.3457	2.2317		3.9525	5.7290	6.0289	4.7834	2.4121	0.9646
H10	2.1364	1.0832	2.1578	3.3952	3.8643	3.3876	2.6283	2.5008	3.9525		2.4909	4.2939	4.9484	4.2740	4.4453
H11	3.3905	2.1438	1.0840	2.1504	3.3937	3.8694	4.6055	4.8754	5.7290	2.4909		2.4763	4.2888	4.9518	6.4580
H12	3.8616	3.3862	2.1486	1.0845	2.1477	3.3885	5.3419	6.0871	6.0289	4.2939	2.4763		2.4739	4.2872	6.9440
H13	3.3896	3.8654	3.3933	2.1490	1.0841	2.1444	4.6589	5.7410	4.7834	4.9484	4.2888	2.4739		2.4783	5.7468
H14	2.1469	3.3937	3.8677	3.3916	2.1507	1.0824	2.7366	3.9392	2.4121	4.2740	4.9518	4.2872	2.4783		3.3522
H15	3.1738	4.3195	5.5542	5.8732	5.0954	3.7095	1.8655	2.2609	0.9646	4.4453	6.4580	6.9440	5.7468	3.3522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.016	C1	C2	H10	118.622
C1	C6	C5	119.773	C1	C6	H14	119.628
C1	C7	O8	124.934	C1	C7	O9	113.044
C2	C1	C6	120.027	C2	C1	C7	117.787
C2	C3	C4	119.916	C2	C3	H11	119.955
C3	C2	H10	121.362	C3	C4	C5	120.182
C3	C4	H12	119.923	C4	C3	H11	120.129
C4	C5	C6	120.086	C4	C5	H13	120.050
C5	C4	H12	119.895	C5	C6	H14	120.599
C6	C1	C7	122.186	C6	C5	H13	119.864
C7	O9	H15	106.535	O8	C7	O9	122.022

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

using model chemistry: mPW1PW91/6-311G*

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	-0.190
2	C	-0.159
3	C	-0.206
4	C	-0.179
5	C	-0.207
6	C	-0.152
7	C	0.487
8	O	-0.351
9	O	-0.542
10	H	0.231
11	H	0.210
12	H	0.209
13	H	0.209
14	H	0.229
15	H	0.411

	x	y	z	Total
	-1.212	-1.430	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	12.805	-0.240	0.000
y	-0.240	15.874	0.000
z	0.000	0.000	5.019

<r²>	326.885
(<r²>)^1/2	18.080

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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