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	hartrees
Energy at 0K	-420.762755
Energy at 298.15K	-420.769846
Nuclear repulsion energy	400.394199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3523	62.33
2	A'	3250	3124	5.51
3	A'	3237	3112	14.48
4	A'	3224	3099	17.46
5	A'	3211	3087	14.12
6	A'	3198	3073	0.60
7	A'	1693	1627	310.40
8	A'	1653	1589	15.92
9	A'	1628	1565	23.09
10	A'	1522	1463	7.96
11	A'	1480	1423	19.07
12	A'	1387	1333	5.84
13	A'	1362	1309	1.19
14	A'	1359	1306	119.79
15	A'	1221	1174	2.51
16	A'	1207	1160	0.28
17	A'	1182	1136	123.33
18	A'	1114	1071	8.31
19	A'	1061	1020	121.54
20	A'	1038	998	147.16
21	A'	1017	977	1.35
22	A'	765	735	1.19
23	A'	634	610	0.44
24	A'	614	590	49.37
25	A'	494	475	7.53
26	A'	379	364	9.34
27	A'	212	204	1.25
28	A"	1055	1014	0.33
29	A"	1041	1001	0.01
30	A"	999	960	5.16
31	A"	900	865	0.01
32	A"	831	798	16.46
33	A"	731	703	157.74
34	A"	710	683	20.78
35	A"	596	572	116.37
36	A"	442	425	15.09
37	A"	421	404	0.47
38	A"	163	157	1.08
39	A"	73	70	1.00

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.313	-0.298
C3	1.513	-1.688
C4	0.404	-2.559
C5	-0.906	-2.038
C6	-1.111	-0.648
C7	-0.170	1.698
O8	0.749	2.539
O9	-1.505	2.092
H10	2.152	0.392
H11	2.522	-2.091
H12	0.559	-3.635
H13	-1.759	-2.711
H14	-2.113	-0.232
H15	-1.568	3.074

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4132	2.4379	2.8119	2.4365	1.4127	1.4837	2.4324	2.3990	2.1589	3.4237	3.8994	3.4221	2.1617	3.2526
C2	1.4132		1.4040	2.4368	2.8198	2.4497	2.4865	2.8920	3.6954	1.0864	2.1627	3.4211	3.9067	3.4270	4.4353
C3	2.4379	1.4040		1.4101	2.4438	2.8226	3.7807	4.2946	4.8368	2.1758	1.0869	2.1682	3.4280	3.9073	5.6713
C4	2.8119	2.4368	1.4101		1.4094	2.4386	4.2952	5.1088	5.0273	3.4298	2.1689	1.0875	2.1680	3.4278	5.9676
C5	2.4365	2.8198	2.4438	1.4094		1.4049	3.8077	4.8661	4.1731	3.9059	3.4281	2.1675	1.0869	2.1725	5.1541
C6	1.4127	2.4497	2.8226	2.4386	1.4049		2.5280	3.6896	2.7682	3.4254	3.9094	3.4225	2.1626	1.0848	3.7495
C7	1.4837	2.4865	3.7807	4.2952	3.8077	2.5280		1.2448	1.3926	2.6641	4.6480	5.3827	4.6871	2.7388	1.9619
O8	2.4324	2.8920	4.2946	5.1088	4.8661	3.6896	1.2448		2.2977	2.5647	4.9578	6.1763	5.8180	3.9829	2.3781
O9	2.3990	3.6954	4.8368	5.0273	4.1731	2.7682	1.3926	2.2977		4.0335	5.8068	6.0879	4.8102	2.4020	0.9835
H10	2.1589	1.0864	2.1758	3.4298	3.9059	3.4254	2.6641	2.5647	4.0335		2.5107	4.3306	4.9928	4.3109	4.5865
H11	3.4237	2.1627	1.0869	2.1689	3.4281	3.9094	4.6480	4.9578	5.8068	2.5107		2.4967	4.3253	4.9942	6.5885
H12	3.8994	3.4211	2.1682	1.0875	2.1675	3.4225	5.3827	6.1763	6.0879	4.3306	2.4967		2.4954	4.3273	7.0380
H13	3.4221	3.9067	3.4280	2.1680	1.0869	2.1626	4.6871	5.8180	4.8102	4.9928	4.3253	2.4954		2.5049	5.7881
H14	2.1617	3.4270	3.9073	3.4278	2.1725	1.0848	2.7388	3.9829	2.4020	4.3109	4.9942	4.3273	2.5049		3.3498
H15	3.2526	4.4353	5.6713	5.9676	5.1541	3.7495	1.9619	2.3781	0.9835	4.5865	6.5885	7.0380	5.7881	3.3498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.850	C1	C2	H10	118.895
C1	C6	C5	119.708	C1	C6	H14	119.312
C1	C7	O8	125.901	C1	C7	O9	112.999
C2	C1	C6	120.198	C2	C1	C7	118.243
C2	C3	C4	119.978	C2	C3	H11	119.979
C3	C2	H10	121.254	C3	C4	C5	120.162
C3	C4	H12	119.923	C4	C3	H11	120.043
C4	C5	C6	120.103	C4	C5	H13	120.010
C5	C4	H12	119.915	C5	C6	H14	120.980
C6	C1	C7	121.559	C6	C5	H13	119.886
C7	O9	H15	110.120	O8	C7	O9	121.100

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

using model chemistry: B3LYP/LANL2DZ

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	0.261
2	C	-0.336
3	C	-0.206
4	C	-0.209
5	C	-0.206
6	C	-0.317
7	C	0.158
8	O	-0.285
9	O	-0.475
10	H	0.267
11	H	0.229
12	H	0.227
13	H	0.227
14	H	0.271
15	H	0.392

	x	y	z	Total
	-1.112	-2.000	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	12.649	-0.358	0.000
y	-0.358	16.078	0.000
z	0.000	0.000	4.609

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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