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	hartrees
Energy at 0K	-420.477935
Energy at 298.15K	-420.484855
Nuclear repulsion energy	403.693838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3610	67.01
2	A'	3139	3117	3.44
3	A'	3131	3110	7.42
4	A'	3121	3099	12.20
5	A'	3111	3090	9.99
6	A'	3100	3078	0.23
7	A'	1735	1723	282.06
8	A'	1602	1591	16.32
9	A'	1581	1570	4.49
10	A'	1480	1470	1.29
11	A'	1441	1431	14.82
12	A'	1354	1344	2.93
13	A'	1333	1323	100.65
14	A'	1299	1290	4.80
15	A'	1176	1167	56.51
16	A'	1152	1144	82.69
17	A'	1149	1141	49.42
18	A'	1083	1076	28.08
19	A'	1060	1053	124.40
20	A'	1023	1016	20.31
21	A'	994	987	1.64
22	A'	754	749	7.54
23	A'	615	611	44.91
24	A'	611	607	0.54
25	A'	482	479	6.08
26	A'	373	371	4.71
27	A'	210	208	1.41
28	A"	980	973	0.10
29	A"	961	954	0.10
30	A"	930	923	1.34
31	A"	837	831	0.07
32	A"	797	792	0.33
33	A"	705	700	97.51
34	A"	687	682	24.66
35	A"	590	586	49.43
36	A"	420	417	8.11
37	A"	398	395	0.48
38	A"	151	150	0.72
39	A"	63	63	0.97

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.275	-0.363
C3	1.407	-1.749
C4	0.267	-2.559
C5	-1.005	-1.980
C6	-1.142	-0.593
C7	-0.081	1.707
O8	0.876	2.461
O9	-1.367	2.170
H10	2.146	0.292
H11	2.399	-2.201
H12	0.370	-3.645
H13	-1.893	-2.613
H14	-2.130	-0.134
H15	-1.282	3.144

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4026	2.4217	2.7942	2.4209	1.4030	1.4873	2.4038	2.3799	2.1470	3.4100	3.8852	3.4094	2.1594	3.1908
C2	1.4026		1.3923	2.4163	2.7950	2.4275	2.4749	2.8517	3.6602	1.0900	2.1547	3.4044	3.8856	3.4121	4.3403
C3	2.4217	1.3923		1.3983	2.4226	2.7986	3.7631	4.2431	4.8016	2.1708	1.0906	2.1608	3.4109	3.8876	5.5833
C4	2.7942	2.4163	1.3983		1.3975	2.4190	4.2807	5.0568	5.0038	3.4146	2.1620	1.0909	2.1606	3.4094	5.9100
C5	2.4209	2.7950	2.4226	1.3975		1.3942	3.8014	4.8229	4.1662	3.8847	3.4112	2.1597	1.0906	2.1616	5.1318
C6	1.4030	2.4275	2.7986	2.4190	1.3942		2.5328	3.6602	2.7722	3.4048	3.8891	3.4066	2.1556	1.0890	3.7395
C7	1.4873	2.4749	3.7631	4.2807	3.8014	2.5328		1.2184	1.3667	2.6390	4.6291	5.3716	4.6851	2.7545	1.8726
O8	2.4038	2.8517	4.2431	5.0568	4.8229	3.6602	1.2184		2.2623	2.5131	4.9043	6.1268	5.7805	3.9712	2.2641
O9	2.3799	3.6602	4.8016	5.0038	4.1662	2.7722	1.3667	2.2623		3.9838	5.7701	6.0695	4.8123	2.4274	0.9776
H10	2.1470	1.0900	2.1708	3.4146	3.8847	3.4048	2.6390	2.5131	3.9838		2.5059	4.3190	4.9753	4.2969	4.4595
H11	3.4100	2.1547	1.0906	2.1620	3.4112	3.8891	4.6291	4.9043	5.7701	2.5059		2.4900	4.3118	4.9781	6.4903
H12	3.8852	3.4044	2.1608	1.0909	2.1597	3.4066	5.3716	6.1268	6.0695	4.3190	2.4900		2.4876	4.3102	6.9876
H13	3.4094	3.8856	3.4109	2.1606	1.0906	2.1556	4.6851	5.7805	4.8123	4.9753	4.3118	2.4876		2.4903	5.7897
H14	2.1594	3.4121	3.8876	3.4094	2.1616	1.0890	2.7545	3.9712	2.4274	4.2969	4.9781	4.3102	2.4903		3.3862
H15	3.1908	4.3403	5.5833	5.9100	5.1318	3.7395	1.8726	2.2641	0.9776	4.4595	6.4903	6.9876	5.7897	3.3862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.103	C1	C2	H10	118.399
C1	C6	C5	119.880	C1	C6	H14	119.585
C1	C7	O8	125.057	C1	C7	O9	112.934
C2	C1	C6	119.817	C2	C1	C7	117.802
C2	C3	C4	119.969	C2	C3	H11	119.930
C3	C2	H10	121.498	C3	C4	C5	120.118
C3	C4	H12	119.958	C4	C3	H11	120.101
C4	C5	C6	120.113	C4	C5	H13	120.038
C5	C4	H12	119.924	C5	C6	H14	120.535
C6	C1	C7	122.381	C6	C5	H13	119.848
C7	O9	H15	104.810	O8	C7	O9	122.009

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

using model chemistry: PBEPBE/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	-0.014
2	C	-0.091
3	C	-0.100
4	C	-0.088
5	C	-0.096
6	C	-0.111
7	C	0.267
8	O	-0.287
9	O	-0.226
10	H	0.114
11	H	0.106
12	H	0.106
13	H	0.104
14	H	0.110
15	H	0.205

	x	y	z	Total
	-1.187	-1.541	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	14.012	-0.390	0.000
y	-0.390	17.786	0.000
z	0.000	0.000	6.235

<r²>	331.240
(<r²>)^1/2	18.200

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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