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	hartrees
Energy at 0K	-419.029146
Energy at 298.15K	-419.035905
HF Energy	-418.195714
Nuclear repulsion energy	395.863060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3490	65.59
2	A'	3227	3115	6.30
3	A'	3211	3100	21.22
4	A'	3199	3088	19.73
5	A'	3184	3073	11.63
6	A'	3169	3059	0.23
7	A'	1666	1608	194.92
8	A'	1614	1558	10.42
9	A'	1593	1537	18.66
10	A'	1507	1455	10.27
11	A'	1466	1415	12.37
12	A'	1375	1328	2.86
13	A'	1360	1313	0.32
14	A'	1339	1293	88.86
15	A'	1223	1181	1.70
16	A'	1202	1160	0.06
17	A'	1187	1146	131.63
18	A'	1100	1061	4.47
19	A'	1040	1004	19.46
20	A'	1017	981	201.24
21	A'	991	956	64.65
22	A'	746	720	1.20
23	A'	627	606	0.44
24	A'	602	581	41.61
25	A'	486	469	7.10
26	A'	372	359	9.92
27	A'	213	205	0.89
28	A"	902	870	1.21
29	A"	898	866	0.00
30	A"	867	837	2.77
31	A"	819	790	0.06
32	A"	765	739	7.07
33	A"	684	660	200.93
34	A"	649	626	13.44
35	A"	584	564	105.23
36	A"	413	398	12.40
37	A"	397	383	0.29
38	A"	156	150	1.12
39	A"	55	54	0.59

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.333	-0.288
C3	1.544	-1.693
C4	0.433	-2.585
C5	-0.895	-2.066
C6	-1.119	-0.662
C7	-0.183	1.718
O8	0.735	2.579
O9	-1.548	2.092
H10	2.173	0.411
H11	2.564	-2.089
H12	0.598	-3.667
H13	-1.749	-2.750
H14	-2.130	-0.253
H15	-1.634	3.078

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4283	2.4627	2.8439	2.4603	1.4277	1.5040	2.4662	2.4251	2.1814	3.4543	3.9382	3.4516	2.1835	3.2871
C2	1.4283		1.4209	2.4678	2.8507	2.4799	2.5144	2.9289	3.7369	1.0932	2.1819	3.4583	3.9449	3.4635	4.4865
C3	2.4627	1.4209		1.4258	2.4677	2.8556	3.8236	4.3483	4.8877	2.1960	1.0941	2.1892	3.4589	3.9466	5.7323
C4	2.8439	2.4678	1.4258		1.4254	2.4711	4.3475	5.1738	5.0796	3.4656	2.1886	1.0943	2.1877	3.4651	6.0283
C5	2.4603	2.8507	2.4677	1.4254		1.4222	3.8510	4.9235	4.2094	3.9437	3.4592	2.1891	1.0942	2.1938	5.1967
C6	1.4277	2.4799	2.8556	2.4711	1.4222		2.5574	3.7340	2.7872	3.4625	3.9497	3.4612	2.1815	1.0910	3.7747
C7	1.5040	2.5144	3.8236	4.3475	3.8510	2.5574		1.2589	1.4154	2.6947	4.6950	5.4418	4.7350	2.7713	1.9883
O8	2.4662	2.9289	4.3483	5.1738	4.9235	3.7340	1.2589		2.3349	2.6019	5.0140	6.2481	5.8803	4.0296	2.4212
O9	2.4251	3.7369	4.8877	5.0796	4.2094	2.7872	1.4154	2.3349		4.0837	5.8646	6.1462	4.8466	2.4167	0.9892
H10	2.1814	1.0932	2.1960	3.4656	3.9437	3.4625	2.6947	2.6019	4.0837		2.5306	4.3719	5.0379	4.3549	4.6484
H11	3.4543	2.1819	1.0941	2.1886	3.4592	3.9497	4.6950	5.0140	5.8646	2.5306		2.5209	4.3635	5.0407	6.6573
H12	3.9382	3.4583	2.1892	1.0943	2.1891	3.4612	5.4418	6.2481	6.1462	4.3719	2.5209		2.5199	4.3702	7.1045
H13	3.4516	3.9449	3.4589	2.1877	1.0942	2.1815	4.7350	5.8803	4.8466	5.0379	4.3635	2.5199		2.5258	5.8290
H14	2.1835	3.4635	3.9466	3.4651	2.1938	1.0910	2.7713	4.0296	2.4167	4.3549	5.0407	4.3702	2.5258		3.3678
H15	3.2871	4.4865	5.7323	6.0283	5.1967	3.7747	1.9883	2.4212	0.9892	4.6484	6.6573	7.1045	5.8290	3.3678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.614	C1	C2	H10	119.198
C1	C6	C5	119.371	C1	C6	H14	119.601
C1	C7	O8	126.174	C1	C7	O9	112.300
C2	C1	C6	120.523	C2	C1	C7	118.045
C2	C3	C4	120.202	C2	C3	H11	119.791
C3	C2	H10	121.189	C3	C4	C5	119.883
C3	C4	H12	120.047	C4	C3	H11	120.008
C4	C5	C6	120.407	C4	C5	H13	119.949
C5	C4	H12	120.070	C5	C6	H14	121.028
C6	C1	C7	121.432	C6	C5	H13	119.644
C7	O9	H15	110.295	O8	C7	O9	121.526

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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