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	hartrees
Energy at 0K	-414.934146
Energy at 298.15K	-414.940302
Nuclear repulsion energy	394.701104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3243	17.01
2	A'	3411	3117	2.27
3	A'	3403	3109	13.34
4	A'	3396	3102	6.39
5	A'	3388	3095	2.11
6	A'	3380	3088	1.57
7	A'	1792	1637	49.20
8	A'	1695	1549	3.35
9	A'	1680	1535	1.99
10	A'	1570	1434	4.21
11	A'	1528	1396	18.18
12	A'	1418	1295	39.26
13	A'	1376	1257	0.88
14	A'	1361	1243	5.22
15	A'	1240	1133	62.79
16	A'	1216	1111	0.09
17	A'	1204	1100	55.16
18	A'	1126	1029	6.52
19	A'	1099	1004	49.19
20	A'	1068	976	7.48
21	A'	1033	944	2.88
22	A'	761	695	3.22
23	A'	634	579	0.03
24	A'	570	521	33.16
25	A'	460	420	3.66
26	A'	346	316	5.14
27	A'	168	154	0.58
28	A"	1021	932	0.02
29	A"	1006	919	0.01
30	A"	953	870	1.37
31	A"	881	805	0.02
32	A"	784	716	15.06
33	A"	716	654	8.56
34	A"	660	603	73.73
35	A"	617	564	6.50
36	A"	421	384	2.80
37	A"	409	373	0.19
38	A"	153	140	0.73
39	A"	56	51	0.30

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.328	-0.291
C3	1.558	-1.683
C4	0.462	-2.580
C5	-0.863	-2.081
C6	-1.096	-0.688
C7	-0.198	1.737
O8	0.705	2.625
O9	-1.600	2.063
H10	2.168	0.428
H11	2.591	-2.073
H12	0.641	-3.670
H13	-1.716	-2.783
H14	-2.125	-0.288
H15	-1.547	3.103

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4216	2.4572	2.8351	2.4552	1.4217	1.5327	2.5085	2.4425	2.1781	3.4579	3.9395	3.4558	2.1846	3.2742
C2	1.4216		1.4114	2.4475	2.8293	2.4562	2.5376	2.9810	3.7563	1.1056	2.1843	3.4481	3.9336	3.4532	4.4477
C3	2.4572	1.4114		1.4157	2.4528	2.8339	3.8445	4.3913	4.8992	2.1977	1.1043	2.1877	3.4531	3.9384	5.7049
C4	2.8351	2.4475	1.4157		1.4155	2.4506	4.3672	5.2102	5.0800	3.4579	2.1883	1.1044	2.1874	3.4566	6.0274
C5	2.4552	2.8293	2.4528	1.4155		1.4124	3.8760	4.9603	4.2092	3.9347	3.4536	2.1873	1.1043	2.1934	5.2290
C6	1.4217	2.4562	2.8339	2.4506	1.4124		2.5865	3.7709	2.7969	3.4495	3.9382	3.4505	2.1840	1.1046	3.8177
C7	1.5327	2.5376	3.8445	4.3672	3.8760	2.5865		1.2660	1.4395	2.7037	4.7214	5.4716	4.7679	2.7958	1.9200
O8	2.5085	2.9810	4.3913	5.2102	4.9603	3.7709	1.2660		2.3726	2.6390	5.0617	6.2946	5.9244	4.0614	2.3029
O9	2.4425	3.7563	4.8992	5.0800	4.2092	2.7969	1.4395	2.3726		4.1072	5.8877	6.1550	4.8467	2.4087	1.0411
H10	2.1781	1.1056	2.1977	3.4579	3.9347	3.4495	2.7037	2.6390	4.1072		2.5363	4.3729	5.0390	4.3526	4.5780
H11	3.4579	2.1843	1.1043	2.1883	3.4536	3.9382	4.7214	5.0617	5.8877	2.5363		2.5203	4.3648	5.0427	6.6265
H12	3.9395	3.4481	2.1877	1.1044	2.1873	3.4505	5.4716	6.2946	6.1550	4.3729	2.5203		2.5184	4.3692	7.1172
H13	3.4558	3.9336	3.4531	2.1874	1.1043	2.1840	4.7679	5.9244	4.8467	5.0390	4.3648	2.5184		2.5280	5.8875
H14	2.1846	3.4532	3.9384	3.4566	2.1934	1.1046	2.7958	4.0614	2.4087	4.3526	5.0427	4.3692	2.5280		3.4394
H15	3.2742	4.4477	5.7049	6.0274	5.2290	3.8177	1.9200	2.3029	1.0411	4.5780	6.6265	7.1172	5.8875	3.4394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.302	C1	C2	H10	118.524
C1	C6	C5	120.061	C1	C6	H14	119.177
C1	C7	O8	127.090	C1	C7	O9	110.486
C2	C1	C6	119.501	C2	C1	C7	118.344
C2	C3	C4	119.931	C2	C3	H11	120.026
C3	C2	H10	121.174	C3	C4	C5	120.077
C3	C4	H12	119.973	C4	C3	H11	120.043
C4	C5	C6	120.128	C4	C5	H13	119.962
C5	C4	H12	119.949	C5	C6	H14	120.761
C6	C1	C7	122.155	C6	C5	H13	119.910
C7	O9	H15	100.190	O8	C7	O9	122.424

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

using model chemistry: PBEPBE/STO-3G

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	-0.022
2	C	-0.078
3	C	-0.084
4	C	-0.080
5	C	-0.083
6	C	-0.080
7	C	0.159
8	O	-0.198
9	O	-0.188
10	H	0.096
11	H	0.089
12	H	0.088
13	H	0.089
14	H	0.097
15	H	0.196

	x	y	z	Total
	-0.740	-0.504	0.000	0.896
CHELPG
AIM
ESP

	x	y	z
x	8.847	-0.619	0.000
y	-0.619	11.772	0.000
z	0.000	0.000	1.360

<r²>	341.743
(<r²>)^1/2	18.486

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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