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	hartrees
Energy at 0K	-419.032269
Energy at 298.15K	-419.039093
HF Energy	-418.145369
Nuclear repulsion energy	399.577427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3512	47.39
2	A'	3199	3070	3.57
3	A'	3185	3056	11.16
4	A'	3173	3044	21.42
5	A'	3160	3032	15.12
6	A'	3147	3020	0.35
7	A'	1772	1700	228.82
8	A'	1664	1596	5.97
9	A'	1636	1570	10.00
10	A'	1548	1486	5.08
11	A'	1504	1443	15.50
12	A'	1413	1356	80.22
13	A'	1384	1328	1.83
14	A'	1298	1245	3.77
15	A'	1240	1189	24.33
16	A'	1223	1174	146.94
17	A'	1213	1164	5.06
18	A'	1126	1080	17.98
19	A'	1087	1043	153.94
20	A'	1058	1015	39.03
21	A'	1026	984	2.50
22	A'	777	745	5.11
23	A'	643	617	5.27
24	A'	639	613	46.22
25	A'	496	476	5.77
26	A'	385	370	8.45
27	A'	220	212	0.80
28	A"	901	864	0.11
29	A"	889	853	0.51
30	A"	875	840	1.69
31	A"	833	800	0.02
32	A"	753	723	11.39
33	A"	689	661	161.98
34	A"	606	582	121.59
35	A"	546	524	6.84
36	A"	411	394	7.44
37	A"	395	379	0.67
38	A"	157	150	0.64
39	A"	47	45	0.50

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.309	-0.312
C3	1.496	-1.708
C4	0.379	-2.572
C5	-0.927	-2.034
C6	-1.122	-0.638
C7	-0.154	1.709
O8	0.777	2.529
O9	-1.482	2.124
H10	2.164	0.368
H11	2.508	-2.121
H12	0.525	-3.655
H13	-1.792	-2.702
H14	-2.129	-0.218
H15	-1.523	3.103

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4140	2.4412	2.8190	2.4391	1.4136	1.4948	2.4347	2.4113	2.1690	3.4315	3.9124	3.4294	2.1735	3.2592
C2	1.4140		1.4080	2.4438	2.8224	2.4530	2.4946	2.8908	3.7047	1.0925	2.1695	3.4341	3.9156	3.4392	4.4369
C3	2.4412	1.4080		1.4122	2.4441	2.8274	3.7935	4.2975	4.8525	2.1811	1.0931	2.1762	3.4350	3.9185	5.6795
C4	2.8190	2.4438	1.4122		1.4114	2.4473	4.3133	5.1165	5.0509	3.4398	2.1764	1.0934	2.1748	3.4391	5.9852
C5	2.4391	2.8224	2.4441	1.4114		1.4098	3.8221	4.8712	4.1954	3.9148	3.4353	2.1756	1.0932	2.1784	5.1724
C6	1.4136	2.4530	2.8274	2.4473	1.4098		2.5388	3.6929	2.7857	3.4366	3.9206	3.4371	2.1698	1.0911	3.7631
C7	1.4948	2.4946	3.7935	4.3133	3.8221	2.5388		1.2404	1.3917	2.6772	4.6632	5.4067	4.7052	2.7590	1.9545
O8	2.4347	2.8908	4.2975	5.1165	4.8712	3.6929	1.2404		2.2945	2.5679	4.9616	6.1897	5.8280	3.9983	2.3699
O9	2.4113	3.7047	4.8525	5.0509	4.1954	2.7857	1.3917	2.2945		4.0465	5.8252	6.1177	4.8359	2.4295	0.9803
H10	2.1690	1.0925	2.1811	3.4398	3.9148	3.4366	2.6772	2.5679	4.0465		2.5127	4.3449	5.0080	4.3325	4.5904
H11	3.4315	2.1695	1.0931	2.1764	3.4353	3.9206	4.6632	4.9616	5.8252	2.5127		2.5075	4.3392	5.0116	6.5980
H12	3.9124	3.4341	2.1762	1.0934	2.1756	3.4371	5.4067	6.1897	6.1177	4.3449	2.5075		2.5055	4.3424	7.0620
H13	3.4294	3.9156	3.4350	2.1748	1.0932	2.1698	4.7052	5.8280	4.8359	5.0080	4.3392	2.5055		2.5068	5.8116
H14	2.1735	3.4392	3.9185	3.4391	2.1784	1.0911	2.7590	3.9983	2.4295	4.3325	5.0116	4.3424	2.5068		3.3760
H15	3.2592	4.4369	5.6795	5.9852	5.1724	3.7631	1.9545	2.3699	0.9803	4.5904	6.5980	7.0620	5.8116	3.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.782	C1	C2	H10	119.291
C1	C6	C5	119.513	C1	C6	H14	119.854
C1	C7	O8	125.524	C1	C7	O9	113.261
C2	C1	C6	120.344	C2	C1	C7	118.077
C2	C3	C4	120.124	C2	C3	H11	119.796
C3	C2	H10	120.927	C3	C4	C5	119.901
C3	C4	H12	120.044	C4	C3	H11	120.080
C4	C5	C6	120.337	C4	C5	H13	119.995
C5	C4	H12	120.055	C5	C6	H14	120.633
C6	C1	C7	121.580	C6	C5	H13	119.668
C7	O9	H15	109.755	O8	C7	O9	121.214

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

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

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