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	hartrees
Energy at 0K	-416.684420
Energy at 298.15K	-416.691860
Nuclear repulsion energy	405.213625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3475	61.36
2	A'	3331	3099	1.13
3	A'	3312	3082	6.50
4	A'	3301	3071	9.50
5	A'	3290	3061	9.33
6	A'	3276	3049	0.39
7	A'	1875	1745	240.13
8	A'	1714	1595	9.99
9	A'	1690	1573	5.45
10	A'	1608	1497	4.17
11	A'	1567	1458	19.56
12	A'	1468	1366	103.90
13	A'	1441	1341	5.99
14	A'	1326	1234	2.53
15	A'	1289	1200	3.21
16	A'	1254	1167	167.23
17	A'	1237	1151	8.58
18	A'	1168	1087	43.02
19	A'	1131	1052	171.79
20	A'	1103	1026	11.31
21	A'	1071	996	5.92
22	A'	810	754	6.65
23	A'	684	636	0.39
24	A'	671	625	60.03
25	A'	521	485	5.37
26	A'	406	378	9.12
27	A'	229	213	0.98
28	A"	1050	977	0.07
29	A"	1045	972	0.00
30	A"	1011	941	2.32
31	A"	924	860	0.00
32	A"	866	806	0.01
33	A"	765	712	187.87
34	A"	733	682	2.61
35	A"	601	559	121.64
36	A"	455	424	14.43
37	A"	446	415	3.91
38	A"	173	161	1.55
39	A"	91	84	0.45

Atom	x (Å)	y (Å)
C1	0.000	0.216
C2	1.286	-0.318
C3	1.461	-1.696
C4	0.349	-2.536
C5	-0.937	-1.997
C6	-1.115	-0.618
C7	-0.130	1.692
O8	0.793	2.486
O9	-1.440	2.097
H10	2.129	0.356
H11	2.456	-2.114
H12	0.483	-3.607
H13	-1.796	-2.650
H14	-2.101	-0.184
H15	-1.483	3.076

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3928	2.4066	2.7743	2.4036	1.3925	1.4813	2.4039	2.3690	2.1339	3.3858	3.8540	3.3828	2.1385	3.2213
C2	1.3928		1.3891	2.4084	2.7864	2.4202	2.4585	2.8463	3.6423	1.0790	2.1438	3.3863	3.8656	3.3898	4.3802
C3	2.4066	1.3891		1.3945	2.4172	2.7929	3.7427	4.2343	4.7756	2.1575	1.0791	2.1474	3.3944	3.8698	5.6070
C4	2.7743	2.4084	1.3945		1.3939	2.4129	4.2549	5.0413	4.9667	3.3962	2.1492	1.0797	2.1477	3.3961	5.9034
C5	2.4036	2.7864	2.4172	1.3939		1.3908	3.7762	4.8051	4.1253	3.8651	3.3950	2.1468	1.0792	2.1549	5.1025
C6	1.3925	2.4202	2.7929	2.4129	1.3908		2.5109	3.6432	2.7345	3.3874	3.8720	3.3898	2.1436	1.0771	3.7121
C7	1.4813	2.4585	3.7427	4.2549	3.7762	2.5109		1.2175	1.3715	2.6248	4.6015	5.3345	4.6509	2.7206	1.9355
O8	2.4039	2.8463	4.2343	5.0413	4.8051	3.6432	1.2175		2.2669	2.5142	4.8912	6.1008	5.7517	3.9370	2.3514
O9	2.3690	3.6423	4.7756	4.9667	4.1253	2.7345	1.3715	2.2669		3.9717	5.7374	6.0201	4.7611	2.3747	0.9796
H10	2.1339	1.0790	2.1575	3.3962	3.8651	3.3874	2.6248	2.5142	3.9717		2.4916	4.2915	4.9443	4.2644	4.5219
H11	3.3858	2.1438	1.0791	2.1492	3.3950	3.8720	4.6015	4.8912	5.7374	2.4916		2.4743	4.2857	4.9490	6.5157
H12	3.8540	3.3863	2.1474	1.0797	2.1468	3.3898	5.3345	6.1008	6.0201	4.2915	2.4743		2.4717	4.2892	6.9665
H13	3.3828	3.8656	3.3944	2.1477	1.0792	2.1436	4.6509	5.7517	4.7611	4.9443	4.2857	2.4717		2.4855	5.7350
H14	2.1385	3.3898	3.8698	3.3961	2.1549	1.0771	2.7206	3.9370	2.3747	4.2644	4.9490	4.2892	2.4855		3.3177
H15	3.2213	4.3802	5.6070	5.9034	5.1025	3.7121	1.9355	2.3514	0.9796	4.5219	6.5157	6.9665	5.7350	3.3177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.781	C1	C2	H10	118.834
C1	C6	C5	119.438	C1	C6	H14	119.431
C1	C7	O8	125.652	C1	C7	O9	112.233
C2	C1	C6	120.660	C2	C1	C7	117.578
C2	C3	C4	119.820	C2	C3	H11	120.061
C3	C2	H10	121.384	C3	C4	C5	120.200
C3	C4	H12	119.908	C4	C3	H11	120.119
C4	C5	C6	120.101	C4	C5	H13	120.009
C5	C4	H12	119.893	C5	C6	H14	121.131
C6	C1	C7	121.762	C6	C5	H13	119.890
C7	O9	H15	109.695	O8	C7	O9	122.115

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

using model chemistry: CID/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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: CID/3-21G*

States and conformations

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