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	hartrees
Energy at 0K	-419.646337
Energy at 298.15K	-419.653311
HF Energy	-418.337172
Nuclear repulsion energy	404.355434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3625	79.73
2	A'	3288	3095	3.28
3	A'	3282	3090	5.89
4	A'	3267	3076	19.18
5	A'	3257	3066	13.48
6	A'	3244	3054	0.43
7	A'	1848	1739	275.98
8	A'	1704	1604	12.43
9	A'	1682	1583	4.90
10	A'	1572	1480	3.73
11	A'	1523	1433	17.27
12	A'	1428	1344	129.55
13	A'	1377	1297	4.43
14	A'	1332	1254	3.12
15	A'	1248	1174	156.22
16	A'	1225	1153	66.44
17	A'	1203	1132	1.80
18	A'	1145	1078	55.12
19	A'	1121	1056	45.03
20	A'	1067	1005	9.42
21	A'	1027	967	0.64
22	A'	787	741	12.57
23	A'	640	603	53.81
24	A'	634	597	0.05
25	A'	501	471	4.99
26	A'	388	365	6.10
27	A'	221	208	1.22
28	A"	959	903	0.15
29	A"	948	893	0.18
30	A"	927	872	0.70
31	A"	867	816	0.06
32	A"	790	744	0.00
33	A"	726	683	148.13
34	A"	620	584	55.75
35	A"	562	529	10.28
36	A"	419	395	5.76
37	A"	400	377	0.45
38	A"	159	149	0.55
39	A"	57	53	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.279	-0.351
C3	1.420	-1.738
C4	0.285	-2.555
C5	-0.990	-1.985
C6	-1.138	-0.597
C7	-0.097	1.706
O8	0.854	2.466
O9	-1.379	2.153
H10	2.142	0.301
H11	2.408	-2.180
H12	0.395	-3.632
H13	-1.867	-2.619
H14	-2.121	-0.149
H15	-1.317	3.119

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4003	2.4178	2.7887	2.4163	1.4004	1.4899	2.4034	2.3750	2.1431	3.3991	3.8715	3.3975	2.1531	3.1848
C2	1.4003		1.3937	2.4172	2.7959	2.4291	2.4747	2.8487	3.6516	1.0815	2.1492	3.3977	3.8783	3.4061	4.3336
C3	2.4178	1.3937		1.3980	2.4226	2.8003	3.7629	4.2413	4.7927	2.1626	1.0824	2.1536	3.4032	3.8810	5.5747
C4	2.7887	2.4172	1.3980		1.3972	2.4202	4.2779	5.0526	4.9933	3.4059	2.1550	1.0828	2.1538	3.4027	5.8958
C5	2.4163	2.7959	2.4226	1.3972		1.3953	3.7974	4.8176	4.1560	3.8772	3.4034	2.1525	1.0824	2.1559	5.1143
C6	1.4004	2.4291	2.8003	2.4202	1.3953		2.5277	3.6539	2.7608	3.4001	3.8827	3.4000	2.1493	1.0807	3.7207
C7	1.4899	2.4747	3.7629	4.2779	3.7974	2.5277		1.2173	1.3578	2.6428	4.6232	5.3607	4.6735	2.7462	1.8669
O8	2.4034	2.8487	4.2413	5.0526	4.8176	3.6539	1.2173		2.2551	2.5186	4.8986	6.1150	5.7674	3.9616	2.2674
O9	2.3750	3.6516	4.7927	4.9933	4.1560	2.7608	1.3578	2.2551		3.9779	5.7544	6.0510	4.7969	2.4191	0.9681
H10	2.1431	1.0815	2.1626	3.4059	3.8772	3.4001	2.6428	2.5186	3.9779		2.4952	4.3032	4.9596	4.2866	4.4613
H11	3.3991	2.1492	1.0824	2.1550	3.4034	3.8827	4.6232	4.8986	5.7544	2.4952		2.4815	4.2975	4.9634	6.4771
H12	3.8715	3.3977	2.1536	1.0828	2.1525	3.4000	5.3607	6.1150	6.0510	4.3032	2.4815		2.4791	4.2967	6.9649
H13	3.3975	3.8783	3.4032	2.1538	1.0824	2.1493	4.6735	5.7674	4.7969	4.9596	4.2975	2.4791		2.4826	5.7645
H14	2.1531	3.4061	3.8810	3.4027	2.1559	1.0807	2.7462	3.9616	2.4191	4.2866	4.9634	4.2967	2.4826		3.3661
H15	3.1848	4.3336	5.5747	5.8958	5.1143	3.7207	1.8669	2.2674	0.9681	4.4613	6.4771	6.9649	5.7645	3.3661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.846	C1	C2	H10	118.879
C1	C6	C5	119.597	C1	C6	H14	119.850
C1	C7	O8	124.894	C1	C7	O9	112.938
C2	C1	C6	120.292	C2	C1	C7	117.762
C2	C3	C4	119.961	C2	C3	H11	119.927
C3	C2	H10	121.276	C3	C4	C5	120.158
C3	C4	H12	119.942	C4	C3	H11	120.112
C4	C5	C6	120.147	C4	C5	H13	120.056
C5	C4	H12	119.900	C5	C6	H14	120.553
C6	C1	C7	121.946	C6	C5	H13	119.797
C7	O9	H15	105.542	O8	C7	O9	122.168

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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