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	hartrees
Energy at 0K	-418.501716
Energy at 298.15K	-418.508985
Nuclear repulsion energy	403.772267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3378	31.32
2	A'	3248	3134	1.15
3	A'	3228	3115	6.69
4	A'	3217	3104	10.86
5	A'	3207	3094	10.22
6	A'	3195	3083	0.38
7	A'	1763	1701	196.83
8	A'	1637	1579	13.26
9	A'	1616	1559	5.57
10	A'	1543	1489	2.71
11	A'	1509	1456	15.44
12	A'	1397	1348	83.57
13	A'	1382	1333	11.99
14	A'	1332	1286	3.35
15	A'	1238	1195	2.70
16	A'	1231	1187	0.61
17	A'	1195	1154	135.44
18	A'	1123	1083	14.27
19	A'	1071	1034	168.54
20	A'	1061	1024	60.60
21	A'	1035	998	12.84
22	A'	779	752	2.56
23	A'	659	636	0.38
24	A'	635	613	48.92
25	A'	501	483	6.10
26	A'	392	378	8.26
27	A'	218	210	1.12
28	A"	1050	1014	0.19
29	A"	1027	991	0.11
30	A"	985	951	2.52
31	A"	886	855	0.02
32	A"	841	812	0.42
33	A"	735	710	144.63
34	A"	734	708	10.07
35	A"	595	574	97.86
36	A"	443	427	12.37
37	A"	433	417	4.20
38	A"	166	160	1.63
39	A"	97	94	0.48

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.285	-0.332
C3	1.445	-1.715
C4	0.319	-2.545
C5	-0.965	-1.991
C6	-1.128	-0.607
C7	-0.107	1.694
O8	0.834	2.484
O9	-1.426	2.113
H10	2.134	0.340
H11	2.439	-2.147
H12	0.442	-3.622
H13	-1.834	-2.638
H14	-2.111	-0.156
H15	-1.433	3.108

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3989	2.4156	2.7842	2.4127	1.3990	1.4773	2.4124	2.3691	2.1374	3.3991	3.8682	3.3963	2.1445	3.2240
C2	1.3989		1.3922	2.4148	2.7953	2.4290	2.4584	2.8522	3.6504	1.0831	2.1507	3.3965	3.8788	3.4009	4.3848
C3	2.4156	1.3922		1.3989	2.4257	2.8021	3.7459	4.2435	4.7847	2.1680	1.0835	2.1549	3.4064	3.8831	5.6171
C4	2.7842	2.4148	1.3989		1.3986	2.4195	4.2607	5.0558	4.9741	3.4090	2.1566	1.0840	2.1550	3.4081	5.9191
C5	2.4127	2.7953	2.4257	1.3986		1.3939	3.7833	4.8231	4.1293	3.8779	3.4071	2.1543	1.0836	2.1635	5.1208
C6	1.3990	2.4290	2.8021	2.4195	1.3939		2.5170	3.6611	2.7355	3.3970	3.8855	3.4001	2.1506	1.0812	3.7275
C7	1.4773	2.4584	3.7459	4.2607	3.7833	2.5170		1.2290	1.3833	2.6181	4.6083	5.3446	4.6635	2.7274	1.9388
O8	2.4124	2.8522	4.2435	5.0558	4.8231	3.6611	1.2290		2.2900	2.5070	4.9015	6.1191	5.7754	3.9554	2.3516
O9	2.3691	3.6504	4.7847	4.9741	4.1293	2.7355	1.3833	2.2900		3.9763	5.7515	6.0314	4.7684	2.3701	0.9958
H10	2.1374	1.0831	2.1680	3.4090	3.8779	3.3970	2.6181	2.5070	3.9763		2.5064	4.3089	4.9614	4.2741	4.5151
H11	3.3991	2.1507	1.0835	2.1566	3.4071	3.8855	4.6083	4.9015	5.7515	2.5064		2.4824	4.3006	4.9665	6.5279
H12	3.8682	3.3965	2.1549	1.0840	2.1543	3.4001	5.3446	6.1191	6.0314	4.3089	2.4824		2.4795	4.3051	6.9871
H13	3.3963	3.8788	3.4064	2.1550	1.0836	2.1506	4.6635	5.7754	4.7684	4.9614	4.3006	2.4795		2.4975	5.7606
H14	2.1445	3.4009	3.8831	3.4081	2.1635	1.0812	2.7274	3.9554	2.3701	4.2741	4.9665	4.3051	2.4975		3.3342
H15	3.2240	4.3848	5.6171	5.9191	5.1208	3.7275	1.9388	2.3516	0.9958	4.5151	6.5279	6.9871	5.7606	3.3342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.871	C1	C2	H10	118.335
C1	C6	C5	119.507	C1	C6	H14	119.132
C1	C7	O8	125.854	C1	C7	O9	111.783
C2	C1	C6	120.487	C2	C1	C7	117.431
C2	C3	C4	119.802	C2	C3	H11	120.108
C3	C2	H10	121.794	C3	C4	C5	120.242
C3	C4	H12	119.897	C4	C3	H11	120.090
C4	C5	C6	120.092	C4	C5	H13	119.961
C5	C4	H12	119.861	C5	C6	H14	121.361
C6	C1	C7	122.082	C6	C5	H13	119.947
C7	O9	H15	108.057	O8	C7	O9	122.363

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

using model chemistry: B3LYP/3-21G

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	-0.099
2	C	-0.162
3	C	-0.185
4	C	-0.176
5	C	-0.183
6	C	-0.176
7	C	0.653
8	O	-0.492
9	O	-0.565
10	H	0.216
11	H	0.195
12	H	0.195
13	H	0.194
14	H	0.216
15	H	0.368

	x	y	z	Total
	-1.103	-1.208	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	11.815	-0.386	0.000
y	-0.386	14.888	0.000
z	0.000	0.000	2.907

<r²>	329.428
(<r²>)^1/2	18.150

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

using model chemistry: B3LYP/3-21G

States and conformations

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