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	hartrees
Energy at 0K	-419.020792
Energy at 298.15K	-419.027547
HF Energy	-418.194500
Nuclear repulsion energy	395.774587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3484	65.43
2	A'	3227	3108	6.30
3	A'	3212	3093	21.72
4	A'	3199	3081	20.50
5	A'	3184	3067	12.00
6	A'	3170	3053	0.24
7	A'	1666	1604	193.69
8	A'	1614	1554	10.53
9	A'	1593	1534	18.63
10	A'	1507	1451	10.29
11	A'	1466	1412	12.41
12	A'	1376	1325	2.85
13	A'	1360	1310	0.41
14	A'	1339	1290	89.54
15	A'	1223	1178	1.71
16	A'	1202	1158	0.06
17	A'	1187	1143	130.74
18	A'	1100	1059	4.49
19	A'	1040	1002	19.80
20	A'	1017	980	201.78
21	A'	991	954	63.79
22	A'	746	718	1.19
23	A'	627	604	0.44
24	A'	602	580	41.68
25	A'	486	468	7.10
26	A'	372	358	9.94
27	A'	213	205	0.89
28	A"	902	869	1.18
29	A"	898	865	0.00
30	A"	867	835	2.71
31	A"	818	788	0.06
32	A"	766	738	6.55
33	A"	684	659	202.83
34	A"	649	625	12.73
35	A"	584	562	105.35
36	A"	412	397	12.51
37	A"	397	383	0.30
38	A"	156	150	1.13
39	A"	55	53	0.59

Atom	x (Å)	y (Å)
C1	0.000	0.226
C2	1.333	-0.288
C3	1.544	-1.694
C4	0.432	-2.586
C5	-0.896	-2.067
C6	-1.119	-0.662
C7	-0.183	1.719
O8	0.736	2.580
O9	-1.548	2.093
H10	2.174	0.410
H11	2.564	-2.090
H12	0.597	-3.668
H13	-1.750	-2.751
H14	-2.131	-0.253
H15	-1.634	3.079

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4289	2.4636	2.8450	2.4612	1.4283	1.5041	2.4664	2.4254	2.1820	3.4553	3.9394	3.4527	2.1841	3.2875
C2	1.4289		1.4213	2.4685	2.8516	2.4807	2.5151	2.9294	3.7377	1.0933	2.1824	3.4591	3.9459	3.4644	4.4875
C3	2.4636	1.4213		1.4262	2.4684	2.8565	3.8246	4.3493	4.8889	2.1964	1.0942	2.1897	3.4597	3.9475	5.7337
C4	2.8450	2.4685	1.4262		1.4258	2.4719	4.3487	5.1750	5.0811	3.4664	2.1891	1.0944	2.1882	3.4659	6.0298
C5	2.4612	2.8516	2.4684	1.4258		1.4226	3.8520	4.9246	4.2107	3.9447	3.4600	2.1896	1.0943	2.1942	5.1979
C6	1.4283	2.4807	2.8565	2.4719	1.4226		2.5580	3.7348	2.7880	3.4635	3.9507	3.4620	2.1821	1.0912	3.7755
C7	1.5041	2.5151	3.8246	4.3487	3.8520	2.5580		1.2591	1.4154	2.6956	4.6962	5.4431	4.7362	2.7721	1.9886
O8	2.4664	2.9294	4.3493	5.1750	4.9246	3.7348	1.2591		2.3349	2.6027	5.0152	6.2494	5.8816	4.0305	2.4217
O9	2.4254	3.7377	4.8889	5.0811	4.2107	2.7880	1.4154	2.3349		4.0845	5.8659	6.1478	4.8480	2.4179	0.9891
H10	2.1820	1.0933	2.1964	3.4664	3.9447	3.4635	2.6956	2.6027	4.0845		2.5311	4.3728	5.0390	4.3560	4.6496
H11	3.4553	2.1824	1.0942	2.1891	3.4600	3.9507	4.6962	5.0152	5.8659	2.5311		2.5213	4.3644	5.0418	6.6588
H12	3.9394	3.4591	2.1897	1.0944	2.1896	3.4620	5.4431	6.2494	6.1478	4.3728	2.5213		2.5205	4.3711	7.1061
H13	3.4527	3.9459	3.4597	2.1882	1.0943	2.1821	4.7362	5.8816	4.8480	5.0390	4.3644	2.5205		2.5262	5.8303
H14	2.1841	3.4644	3.9475	3.4659	2.1942	1.0912	2.7721	4.0305	2.4179	4.3560	5.0418	4.3711	2.5262		3.3687
H15	3.2875	4.4875	5.7337	6.0298	5.1979	3.7755	1.9886	2.4217	0.9891	4.6496	6.6588	7.1061	5.8303	3.3687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.621	C1	C2	H10	119.200
C1	C6	C5	119.377	C1	C6	H14	119.605
C1	C7	O8	126.167	C1	C7	O9	112.320
C2	C1	C6	120.509	C2	C1	C7	118.055
C2	C3	C4	120.203	C2	C3	H11	119.794
C3	C2	H10	121.179	C3	C4	C5	119.881
C3	C4	H12	120.048	C4	C3	H11	120.002
C4	C5	C6	120.408	C4	C5	H13	119.946
C5	C4	H12	120.071	C5	C6	H14	121.018
C6	C1	C7	121.436	C6	C5	H13	119.646
C7	O9	H15	110.339	O8	C7	O9	121.513

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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