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	hartrees
Energy at 0K	-419.433877
Energy at 298.15K	-419.441259
Nuclear repulsion energy	407.987530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4020	3719	101.94
2	A'	3356	3105	2.76
3	A'	3350	3100	4.55
4	A'	3332	3083	19.20
5	A'	3321	3073	14.32
6	A'	3307	3060	0.58
7	A'	1953	1807	417.03
8	A'	1764	1632	17.86
9	A'	1741	1611	4.97
10	A'	1621	1499	4.55
11	A'	1568	1451	26.31
12	A'	1482	1371	138.11
13	A'	1421	1315	7.91
14	A'	1353	1252	18.10
15	A'	1313	1215	285.08
16	A'	1263	1169	25.87
17	A'	1223	1132	2.27
18	A'	1196	1106	53.39
19	A'	1156	1070	18.17
20	A'	1100	1018	7.76
21	A'	1062	983	0.41
22	A'	822	761	19.82
23	A'	678	628	61.01
24	A'	657	608	0.08
25	A'	524	485	5.26
26	A'	403	373	5.69
27	A'	229	212	1.48
28	A"	1030	953	0.09
29	A"	1017	941	0.09
30	A"	995	920	0.91
31	A"	913	845	0.02
32	A"	871	806	5.12
33	A"	776	718	187.41
34	A"	682	631	3.41
35	A"	627	580	80.70
36	A"	452	418	11.53
37	A"	433	400	0.68
38	A"	169	157	1.18
39	A"	69	64	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.270	-0.347
C3	1.413	-1.722
C4	0.288	-2.536
C5	-0.979	-1.973
C6	-1.127	-0.595
C7	-0.101	1.699
O8	0.831	2.443
O9	-1.360	2.140
H10	2.129	0.301
H11	2.397	-2.161
H12	0.400	-3.608
H13	-1.851	-2.605
H14	-2.107	-0.152
H15	-1.332	3.091

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3899	2.4008	2.7690	2.3998	1.3897	1.4844	2.3746	2.3540	2.1310	3.3776	3.8471	3.3764	2.1391	3.1668
C2	1.3899		1.3834	2.3990	2.7752	2.4094	2.4625	2.8235	3.6190	1.0763	2.1361	3.3754	3.8528	3.3822	4.3115
C3	2.4008	1.3834		1.3878	2.4051	2.7786	3.7417	4.2056	4.7547	2.1469	1.0775	2.1404	3.3817	3.8542	5.5416
C4	2.7690	2.3990	1.3878		1.3868	2.4014	4.2527	5.0078	4.9576	3.3820	2.1422	1.0781	2.1409	3.3789	5.8556
C5	2.3998	2.7752	2.4051	1.3868		1.3852	3.7755	4.7720	4.1303	3.8514	3.3817	2.1391	1.0776	2.1414	5.0763
C6	1.3897	2.4094	2.7786	2.4014	1.3852		2.5135	3.6142	2.7454	3.3772	3.8561	3.3773	2.1366	1.0756	3.6924
C7	1.4844	2.4625	3.7417	4.2527	3.7755	2.5135		1.1922	1.3337	2.6321	4.5979	5.3308	4.6469	2.7299	1.8585
O8	2.3746	2.8235	4.2056	5.0078	4.7720	3.6142	1.1922		2.2116	2.5041	4.8625	6.0659	5.7165	3.9199	2.2585
O9	2.3540	3.6190	4.7547	4.9576	4.1303	2.7454	1.3337	2.2116		3.9438	5.7107	6.0113	4.7708	2.4111	0.9516
H10	2.1310	1.0763	2.1469	3.3820	3.8514	3.3772	2.6321	2.5041	3.9438		2.4766	4.2747	4.9290	4.2604	4.4459
H11	3.3776	2.1361	1.0775	2.1422	3.3817	3.8561	4.5979	4.8625	5.7107	2.4766		2.4666	4.2720	4.9317	6.4416
H12	3.8471	3.3754	2.1404	1.0781	2.1391	3.3773	5.3308	6.0659	6.0113	4.2747	2.4666		2.4646	4.2691	6.9196
H13	3.3764	3.8528	3.3817	2.1409	1.0776	2.1366	4.6469	5.7165	4.7708	4.9290	4.2720	2.4646		2.4662	5.7202
H14	2.1391	3.3822	3.8542	3.3789	2.1414	1.0756	2.7299	3.9199	2.4111	4.2604	4.9317	4.2691	2.4662		3.3349
H15	3.1668	4.3115	5.5416	5.8556	5.0763	3.6924	1.8585	2.2585	0.9516	4.4459	6.4416	6.9196	5.7202	3.3349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.922	C1	C2	H10	119.012
C1	C6	C5	119.723	C1	C6	H14	119.837
C1	C7	O8	124.683	C1	C7	O9	113.194
C2	C1	C6	120.180	C2	C1	C7	117.874
C2	C3	C4	119.924	C2	C3	H11	119.937
C3	C2	H10	121.066	C3	C4	C5	120.184
C3	C4	H12	119.922	C4	C3	H11	120.138
C4	C5	C6	120.067	C4	C5	H13	120.102
C5	C4	H12	119.894	C5	C6	H14	120.441
C6	C1	C7	121.946	C6	C5	H13	119.832
C7	O9	H15	107.649	O8	C7	O9	122.123

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

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

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