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	hartrees
Energy at 0K	-419.885974
Energy at 298.15K	-419.892765
HF Energy	-418.408733
Nuclear repulsion energy	404.706556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3578	78.46
2	A'	3249	3078	2.23
3	A'	3240	3069	5.37
4	A'	3229	3059	12.91
5	A'	3220	3050	10.95
6	A'	3208	3038	0.25
7	A'	1830	1733	255.76
8	A'	1664	1576	7.82
9	A'	1642	1555	6.46
10	A'	1538	1457	4.50
11	A'	1491	1412	19.84
12	A'	1466	1389	1.98
13	A'	1412	1338	112.12
14	A'	1350	1278	6.66
15	A'	1245	1179	235.28
16	A'	1213	1149	28.69
17	A'	1198	1135	0.12
18	A'	1135	1075	57.39
19	A'	1106	1047	52.47
20	A'	1054	998	12.65
21	A'	1013	959	1.12
22	A'	782	741	15.47
23	A'	642	608	50.68
24	A'	626	593	0.05
25	A'	501	474	5.85
26	A'	387	366	4.91
27	A'	221	209	1.21
28	A"	889	842	0.30
29	A"	878	832	0.09
30	A"	871	825	0.80
31	A"	831	787	0.08
32	A"	789	747	4.34
33	A"	714	676	172.08
34	A"	614	581	73.06
35	A"	442	419	0.04
36	A"	407	386	8.71
37	A"	391	370	1.26
38	A"	156	148	1.47
39	A"	57	54	0.57

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.276	-0.355
C3	1.408	-1.743
C4	0.271	-2.557
C5	-1.001	-1.977
C6	-1.143	-0.588
C7	-0.085	1.707
O8	0.867	2.455
O9	-1.361	2.156
H10	2.146	0.295
H11	2.398	-2.191
H12	0.375	-3.638
H13	-1.886	-2.608
H14	-2.127	-0.132
H15	-1.307	3.122

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4006	2.4175	2.7919	2.4162	1.4010	1.4875	2.3956	2.3645	2.1473	3.4021	3.8785	3.4007	2.1564	3.1803
C2	1.4006		1.3943	2.4205	2.7961	2.4304	2.4710	2.8397	3.6411	1.0856	2.1519	3.4048	3.8825	3.4106	4.3310
C3	2.4175	1.3943		1.3986	2.4209	2.8004	3.7595	4.2328	4.7820	2.1670	1.0864	2.1586	3.4056	3.8849	5.5708
C4	2.7919	2.4205	1.3986		1.3980	2.4235	4.2786	5.0472	4.9868	3.4127	2.1581	1.0866	2.1570	3.4098	5.8931
C5	2.4162	2.7961	2.4209	1.3980		1.3958	3.7960	4.8098	4.1481	3.8815	3.4058	2.1576	1.0864	2.1608	5.1073
C6	1.4010	2.4304	2.8004	2.4235	1.3958		2.5271	3.6473	2.7524	3.4055	3.8867	3.4070	2.1520	1.0845	3.7131
C7	1.4875	2.4710	3.7595	4.2786	3.7960	2.5271		1.2113	1.3522	2.6410	4.6222	5.3652	4.6754	2.7481	1.8688
O8	2.3956	2.8397	4.2328	5.0472	4.8098	3.6473	1.2113		2.2483	2.5108	4.8922	6.1133	5.7631	3.9574	2.2740
O9	2.3645	3.6411	4.7820	4.9868	4.1481	2.7524	1.3522	2.2483		3.9704	5.7468	6.0484	4.7923	2.4129	0.9672
H10	2.1473	1.0856	2.1670	3.4127	3.8815	3.4055	2.6410	2.5108	3.9704		2.4987	4.3132	4.9679	4.2945	4.4626
H11	3.4021	2.1519	1.0864	2.1581	3.4058	3.8867	4.6222	4.8922	5.7468	2.4987		2.4868	4.3036	4.9713	6.4769
H12	3.8785	3.4048	2.1586	1.0866	2.1576	3.4070	5.3652	6.1133	6.0484	4.3132	2.4868		2.4845	4.3073	6.9658
H13	3.4007	3.8825	3.4056	2.1570	1.0864	2.1520	4.6754	5.7631	4.7923	4.9679	4.3036	2.4845		2.4872	5.7584
H14	2.1564	3.4106	3.8849	3.4098	2.1608	1.0845	2.7481	3.9574	2.4129	4.2945	4.9713	4.3073	2.4872		3.3555
H15	3.1803	4.3310	5.5708	5.8931	5.1073	3.7131	1.8688	2.2740	0.9672	4.4626	6.4769	6.9658	5.7584	3.3555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.759	C1	C2	H10	118.928
C1	C6	C5	119.509	C1	C6	H14	119.818
C1	C7	O8	124.849	C1	C7	O9	112.668
C2	C1	C6	120.340	C2	C1	C7	117.621
C2	C3	C4	120.148	C2	C3	H11	119.816
C3	C2	H10	121.313	C3	C4	C5	119.915
C3	C4	H12	120.066	C4	C3	H11	120.036
C4	C5	C6	120.329	C4	C5	H13	119.982
C5	C4	H12	120.019	C5	C6	H14	120.673
C6	C1	C7	122.039	C6	C5	H13	119.689
C7	O9	H15	106.172	O8	C7	O9	122.484

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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