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	hartrees
Energy at 0K	-420.855337
Energy at 298.15K	-420.862489
Nuclear repulsion energy	403.869954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3607	85.88
2	A'	3222	3125	2.25
3	A'	3214	3118	4.31
4	A'	3198	3103	15.78
5	A'	3188	3092	12.65
6	A'	3175	3080	0.27
7	A'	1811	1757	301.07
8	A'	1655	1605	16.85
9	A'	1634	1585	4.88
10	A'	1521	1475	3.10
11	A'	1478	1434	17.74
12	A'	1385	1343	123.58
13	A'	1367	1326	4.67
14	A'	1327	1287	5.53
15	A'	1212	1176	162.41
16	A'	1182	1146	77.90
17	A'	1172	1137	0.91
18	A'	1120	1087	59.31
19	A'	1092	1059	45.27
20	A'	1046	1014	11.11
21	A'	1016	986	0.90
22	A'	777	753	10.25
23	A'	636	617	50.26
24	A'	628	609	0.06
25	A'	496	481	5.35
26	A'	384	372	5.32
27	A'	215	208	1.37
28	A"	1023	993	0.01
29	A"	1003	973	0.06
30	A"	969	940	0.54
31	A"	871	845	0.05
32	A"	831	806	0.22
33	A"	732	710	106.45
34	A"	710	688	3.37
35	A"	604	586	59.93
36	A"	439	426	8.06
37	A"	418	405	0.42
38	A"	160	155	0.63
39	A"	77	75	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.280	-0.351
C3	1.423	-1.738
C4	0.288	-2.558
C5	-0.990	-1.988
C6	-1.137	-0.600
C7	-0.098	1.709
O8	0.848	2.468
O9	-1.380	2.156
H10	2.148	0.310
H11	2.420	-2.184
H12	0.400	-3.645
H13	-1.874	-2.629
H14	-2.128	-0.147
H15	-1.315	3.127

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4033	2.4233	2.7958	2.4224	1.4036	1.4892	2.4001	2.3745	2.1493	3.4135	3.8883	3.4125	2.1604	3.1883
C2	1.4033		1.3944	2.4192	2.7984	2.4302	2.4790	2.8525	3.6553	1.0909	2.1583	3.4089	3.8906	3.4150	4.3404
C3	2.4233	1.3944		1.3998	2.4255	2.8019	3.7681	4.2457	4.7978	2.1732	1.0922	2.1634	3.4152	3.8919	5.5834
C4	2.7958	2.4192	1.3998		1.3990	2.4218	4.2843	5.0572	4.9998	3.4182	2.1645	1.0926	2.1634	3.4136	5.9071
C5	2.4224	2.7984	2.4255	1.3990		1.3960	3.8029	4.8204	4.1619	3.8890	3.4153	2.1622	1.0922	2.1650	5.1259
C6	1.4036	2.4302	2.8019	2.4218	1.3960		2.5318	3.6545	2.7661	3.4084	3.8941	3.4108	2.1586	1.0900	3.7316
C7	1.4892	2.4790	3.7681	4.2843	3.8029	2.5318		1.2135	1.3572	2.6456	4.6367	5.3768	4.6872	2.7507	1.8690
O8	2.4001	2.8525	4.2457	5.0572	4.8204	3.6545	1.2135		2.2500	2.5187	4.9107	6.1293	5.7785	3.9624	2.2618
O9	2.3745	3.6553	4.7978	4.9998	4.1619	2.7661	1.3572	2.2500		3.9808	5.7682	6.0671	4.8098	2.4211	0.9741
H10	2.1493	1.0909	2.1732	3.4182	3.8890	3.4084	2.6456	2.5187	3.9808		2.5094	4.3240	4.9812	4.3004	4.4638
H11	3.4135	2.1583	1.0922	2.1645	3.4153	3.8941	4.6367	4.9107	5.7682	2.5094		2.4928	4.3171	4.9840	6.4935
H12	3.8883	3.4089	2.1634	1.0926	2.1622	3.4108	5.3768	6.1293	6.0671	4.3240	2.4928		2.4906	4.3160	6.9860
H13	3.4125	3.8906	3.4152	2.1634	1.0922	2.1586	4.6872	5.7785	4.8098	4.9812	4.3171	2.4906		2.4949	5.7834
H14	2.1604	3.4150	3.8919	3.4136	2.1650	1.0900	2.7507	3.9624	2.4211	4.3004	4.9840	4.3160	2.4949		3.3739
H15	3.1883	4.3404	5.5834	5.9071	5.1259	3.7316	1.8690	2.2618	0.9741	4.4638	6.4935	6.9860	5.7834	3.3739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.038	C1	C2	H10	118.487
C1	C6	C5	119.825	C1	C6	H14	119.548
C1	C7	O8	124.952	C1	C7	O9	112.991
C2	C1	C6	119.943	C2	C1	C7	117.944
C2	C3	C4	119.954	C2	C3	H11	119.962
C3	C2	H10	121.475	C3	C4	C5	120.136
C3	C4	H12	119.956	C4	C3	H11	120.083
C4	C5	C6	120.103	C4	C5	H13	120.045
C5	C4	H12	119.908	C5	C6	H14	120.627
C6	C1	C7	122.113	C6	C5	H13	119.852
C7	O9	H15	105.403	O8	C7	O9	122.057

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.061
2	C	0.063
3	C	0.043
4	C	0.042
5	C	0.041
6	C	0.048
7	C	0.188
8	O	-0.236
9	O	-0.166
10	H	-0.022
11	H	-0.021
12	H	-0.022
13	H	-0.022
14	H	-0.025
15	H	0.149

	x	y	z
x	13.044	-0.342	0.000
y	-0.342	16.235	0.000
z	0.000	0.000	4.550

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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