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	hartrees
Energy at 0K	-420.812413
Energy at 298.15K	-420.819556
Nuclear repulsion energy	406.388870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3637	91.96
2	A'	3217	3093	2.64
3	A'	3210	3086	5.35
4	A'	3197	3074	11.21
5	A'	3187	3065	9.56
6	A'	3175	3053	0.33
7	A'	1809	1740	330.90
8	A'	1658	1594	17.37
9	A'	1638	1575	4.70
10	A'	1530	1471	1.97
11	A'	1487	1430	17.80
12	A'	1384	1330	134.20
13	A'	1368	1315	5.39
14	A'	1341	1290	3.36
15	A'	1213	1166	99.70
16	A'	1189	1143	124.68
17	A'	1182	1137	0.60
18	A'	1124	1081	63.93
19	A'	1099	1057	61.91
20	A'	1052	1012	13.13
21	A'	1022	983	0.88
22	A'	779	749	11.39
23	A'	638	614	50.55
24	A'	629	604	0.04
25	A'	498	479	5.71
26	A'	383	369	4.73
27	A'	215	207	1.54
28	A"	1025	985	0.06
29	A"	1007	968	0.06
30	A"	970	933	1.27
31	A"	870	837	0.05
32	A"	831	799	0.00
33	A"	733	705	117.69
34	A"	711	683	15.56
35	A"	600	577	58.46
36	A"	435	419	9.23
37	A"	414	398	0.44
38	A"	158	152	0.73
39	A"	64	61	1.12

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.268	-0.359
C3	1.402	-1.737
C4	0.270	-2.544
C5	-0.995	-1.971
C6	-1.133	-0.592
C7	-0.087	1.700
O8	0.861	2.446
O9	-1.357	2.158
H10	2.133	0.291
H11	2.388	-2.184
H12	0.375	-3.622
H13	-1.876	-2.601
H14	-2.116	-0.139
H15	-1.291	3.122

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3937	2.4068	2.7767	2.4061	1.3939	1.4828	2.3869	2.3658	2.1345	3.3884	3.8601	3.3876	2.1458	3.1763
C2	1.3937		1.3845	2.4021	2.7787	2.4127	2.4644	2.8339	3.6362	1.0822	2.1416	3.3834	3.8617	3.3907	4.3199
C3	2.4068	1.3845		1.3899	2.4085	2.7820	3.7452	4.2174	4.7725	2.1559	1.0830	2.1469	3.3899	3.8633	5.5549
C4	2.7767	2.4021	1.3899		1.3891	2.4046	4.2588	5.0245	4.9751	3.3925	2.1482	1.0834	2.1470	3.3875	5.8769
C5	2.4061	2.7787	2.4085	1.3891		1.3863	3.7817	4.7910	4.1444	3.8607	3.3900	2.1458	1.0830	2.1474	5.1015
C6	1.3939	2.4127	2.7820	2.4046	1.3863		2.5193	3.6338	2.7583	3.3840	3.8650	3.3854	2.1423	1.0813	3.7168
C7	1.4828	2.4644	3.7452	4.2588	3.7817	2.5193		1.2061	1.3502	2.6291	4.6054	5.3421	4.6584	2.7384	1.8633
O8	2.3869	2.8339	4.2174	5.0245	4.7910	3.6338	1.2061		2.2367	2.5020	4.8751	6.0874	5.7414	3.9425	2.2556
O9	2.3658	3.6362	4.7725	4.9751	4.1444	2.7583	1.3502	2.2367		3.9578	5.7337	6.0338	4.7870	2.4188	0.9666
H10	2.1345	1.0822	2.1559	3.3925	3.8607	3.3840	2.6291	2.5020	3.9578		2.4884	4.2903	4.9437	4.2706	4.4425
H11	3.3884	2.1416	1.0830	2.1482	3.3900	3.8650	4.6054	4.8751	5.7337	2.4884		2.4740	4.2844	4.9463	6.4566
H12	3.8601	3.3834	2.1469	1.0834	2.1458	3.3854	5.3421	6.0874	6.0338	4.2903	2.4740		2.4718	4.2821	6.9468
H13	3.3876	3.8617	3.3899	2.1470	1.0830	2.1423	4.6584	5.7414	4.7870	4.9437	4.2844	2.4718		2.4737	5.7530
H14	2.1458	3.3907	3.8633	3.3875	2.1474	1.0813	2.7384	3.9425	2.4188	4.2706	4.9463	4.2821	2.4737		3.3637
H15	3.1763	4.3199	5.5549	5.8769	5.1015	3.7168	1.8633	2.2556	0.9666	4.4425	6.4566	6.9468	5.7530	3.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.069	C1	C2	H10	118.568
C1	C6	C5	119.864	C1	C6	H14	119.671
C1	C7	O8	124.850	C1	C7	O9	113.164
C2	C1	C6	119.890	C2	C1	C7	117.868
C2	C3	C4	119.947	C2	C3	H11	119.945
C3	C2	H10	121.363	C3	C4	C5	120.146
C3	C4	H12	119.942	C4	C3	H11	120.108
C4	C5	C6	120.084	C4	C5	H13	120.059
C5	C4	H12	119.912	C5	C6	H14	120.465
C6	C1	C7	122.242	C6	C5	H13	119.857
C7	O9	H15	105.886	O8	C7	O9	121.986

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.053
2	C	-0.090
3	C	-0.110
4	C	-0.093
5	C	-0.106
6	C	-0.111
7	C	0.335
8	O	-0.325
9	O	-0.249
10	H	0.128
11	H	0.113
12	H	0.114
13	H	0.112
14	H	0.124
15	H	0.211

	x	y	z	Total
	-1.244	-1.575	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	13.490	-0.269	0.000
y	-0.269	16.832	0.000
z	0.000	0.000	6.168

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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