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	hartrees
Energy at 0K	-419.847803
Energy at 298.15K	-419.854874
HF Energy	-418.365186
Nuclear repulsion energy	405.599299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3583	101.65
2	A'	3268	3086	1.40
3	A'	3260	3079	3.90
4	A'	3251	3070	4.70
5	A'	3242	3062	5.99
6	A'	3230	3051	0.11
7	A'	1832	1731	231.12
8	A'	1649	1558	8.40
9	A'	1632	1541	4.48
10	A'	1527	1442	5.11
11	A'	1481	1399	18.42
12	A'	1471	1389	1.62
13	A'	1407	1329	138.50
14	A'	1337	1263	5.16
15	A'	1226	1158	136.66
16	A'	1200	1134	63.32
17	A'	1190	1124	1.03
18	A'	1127	1065	65.51
19	A'	1100	1039	44.94
20	A'	1050	992	10.59
21	A'	1008	952	1.38
22	A'	777	733	14.61
23	A'	632	597	48.43
24	A'	616	582	0.14
25	A'	497	469	5.23
26	A'	383	361	4.77
27	A'	216	204	1.30
28	A"	984	930	0.20
29	A"	964	910	0.16
30	A"	942	889	1.05
31	A"	873	825	0.08
32	A"	825	780	0.01
33	A"	735	694	119.91
34	A"	686	648	5.55
35	A"	613	579	54.04
36	A"	431	407	6.65
37	A"	408	385	0.43
38	A"	160	151	0.64
39	A"	63	59	0.80

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.273	-0.355
C3	1.404	-1.739
C4	0.267	-2.549
C5	-1.002	-1.970
C6	-1.141	-0.585
C7	-0.083	1.703
O8	0.870	2.450
O9	-1.360	2.147
H10	2.137	0.298
H11	2.390	-2.189
H12	0.370	-3.628
H13	-1.884	-2.600
H14	-2.122	-0.127
H15	-1.286	3.112

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3975	2.4118	2.7832	2.4100	1.3976	1.4837	2.3924	2.3573	2.1388	3.3947	3.8673	3.3926	2.1505	3.1638
C2	1.3975		1.3908	2.4136	2.7902	2.4255	2.4642	2.8340	3.6319	1.0833	2.1476	3.3954	3.8740	3.4028	4.3091
C3	2.4118	1.3908		1.3955	2.4170	2.7952	3.7497	4.2237	4.7691	2.1655	1.0838	2.1530	3.3990	3.8774	5.5475
C4	2.7832	2.4136	1.3955		1.3948	2.4170	4.2662	5.0353	4.9699	3.4063	2.1533	1.0840	2.1521	3.4022	5.8704
C5	2.4100	2.7902	2.4170	1.3948		1.3925	3.7866	4.8005	4.1331	3.8732	3.3992	2.1518	1.0838	2.1571	5.0906
C6	1.3976	2.4255	2.7952	2.4170	1.3925		2.5210	3.6410	2.7409	3.3958	3.8790	3.3979	2.1474	1.0822	3.7001
C7	1.4837	2.4642	3.7497	4.2662	3.7866	2.5210		1.2104	1.3521	2.6271	4.6110	5.3501	4.6647	2.7401	1.8531
O8	2.3924	2.8340	4.2237	5.0353	4.8005	3.6410	1.2104		2.2497	2.4978	4.8820	6.0987	5.7521	3.9487	2.2547
O9	2.3573	3.6319	4.7691	4.9699	4.1331	2.7409	1.3521	2.2497		3.9557	5.7326	6.0287	4.7759	2.3986	0.9680
H10	2.1388	1.0833	2.1655	3.4063	3.8732	3.3958	2.6271	2.4978	3.9557		2.4999	4.3056	4.9569	4.2807	4.4314
H11	3.3947	2.1476	1.0838	2.1533	3.3992	3.8790	4.6110	4.8820	5.7326	2.4999		2.4803	4.2942	4.9612	6.4510
H12	3.8673	3.3954	2.1530	1.0840	2.1518	3.3979	5.3501	6.0987	6.0287	4.3056	2.4803		2.4778	4.2975	6.9408
H13	3.3926	3.8740	3.3990	2.1521	1.0838	2.1474	4.6647	5.7521	4.7759	4.9569	4.2942	2.4778		2.4842	5.7434
H14	2.1505	3.4028	3.8774	3.4022	2.1571	1.0822	2.7401	3.9487	2.3986	4.2807	4.9612	4.2975	2.4842		3.3456
H15	3.1638	4.3091	5.5475	5.8704	5.0906	3.7001	1.8531	2.2547	0.9680	4.4314	6.4510	6.9408	5.7434	3.3456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.764	C1	C2	H10	118.574
C1	C6	C5	119.485	C1	C6	H14	119.725
C1	C7	O8	124.938	C1	C7	O9	112.374
C2	C1	C6	120.402	C2	C1	C7	117.546
C2	C3	C4	120.044	C2	C3	H11	119.908
C3	C2	H10	121.662	C3	C4	C5	120.045
C3	C4	H12	120.005	C4	C3	H11	120.048
C4	C5	C6	120.259	C4	C5	H13	119.993
C5	C4	H12	119.950	C5	C6	H14	120.790
C6	C1	C7	122.051	C6	C5	H13	119.747
C7	O9	H15	104.807	O8	C7	O9	122.688

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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