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	hartrees
Energy at 0K	-420.405838
Energy at 298.15K
HF Energy	-419.982331
Nuclear repulsion energy	404.569244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3519	83.96
2	A'	3257	3090	2.78
3	A'	3251	3084	4.77
4	A'	3236	3070	18.27
5	A'	3227	3061	13.43
6	A'	3215	3050	0.38
7	A'	1819	1725	273.89
8	A'	1674	1588	14.93
9	A'	1653	1568	4.94
10	A'	1553	1473	2.44
11	A'	1507	1430	17.56
12	A'	1408	1336	124.16
13	A'	1393	1321	4.84
14	A'	1365	1295	3.93
15	A'	1235	1172	125.67
16	A'	1215	1153	118.29
17	A'	1207	1145	0.66
18	A'	1135	1077	44.05
19	A'	1111	1054	69.14
20	A'	1060	1006	12.00
21	A'	1024	972	0.83
22	A'	782	742	9.98
23	A'	638	605	52.48
24	A'	633	601	0.56
25	A'	500	474	5.68
26	A'	386	366	5.76
27	A'	218	207	1.31
28	A"	976	926	0.05
29	A"	968	919	0.17
30	A"	943	894	1.30
31	A"	867	823	0.07
32	A"	808	766	0.02
33	A"	730	692	144.91
34	A"	678	643	3.18
35	A"	614	583	59.10
36	A"	432	410	6.50
37	A"	413	391	0.47
38	A"	160	152	0.57
39	A"	67	63	0.83

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.276	-0.355
C3	1.413	-1.740
C4	0.278	-2.553
C5	-0.995	-1.980
C6	-1.139	-0.594
C7	-0.091	1.703
O8	0.861	2.462
O9	-1.372	2.155
H10	2.142	0.298
H11	2.402	-2.186
H12	0.385	-3.633
H13	-1.876	-2.613
H14	-2.123	-0.142
H15	-1.301	3.128

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4002	2.4173	2.7885	2.4159	1.4006	1.4840	2.4001	2.3710	2.1432	3.4007	3.8739	3.3994	2.1539	3.1845
C2	1.4002		1.3918	2.4147	2.7931	2.4267	2.4700	2.8467	3.6485	1.0839	2.1495	3.3976	3.8782	3.4059	4.3326
C3	2.4173	1.3918		1.3969	2.4206	2.7973	3.7565	4.2374	4.7883	2.1638	1.0850	2.1548	3.4038	3.8805	5.5734
C4	2.7885	2.4147	1.3969		1.3963	2.4177	4.2718	5.0487	4.9892	3.4063	2.1562	1.0854	2.1551	3.4027	5.8966
C5	2.4159	2.7931	2.4206	1.3963		1.3934	3.7921	4.8140	4.1524	3.8768	3.4040	2.1539	1.0850	2.1564	5.1171
C6	1.4006	2.4267	2.7973	2.4177	1.3934		2.5245	3.6519	2.7592	3.3996	3.8823	3.3999	2.1497	1.0832	3.7255
C7	1.4840	2.4700	3.7565	4.2718	3.7921	2.5245		1.2175	1.3587	2.6377	4.6188	5.3571	4.6706	2.7446	1.8700
O8	2.4001	2.8467	4.2374	5.0487	4.8140	3.6519	1.2175		2.2539	2.5144	4.8961	6.1135	5.7661	3.9603	2.2627
O9	2.3710	3.6485	4.7883	4.9892	4.1524	2.7592	1.3587	2.2539		3.9743	5.7522	6.0494	4.7951	2.4170	0.9752
H10	2.1432	1.0839	2.1638	3.4063	3.8768	3.3996	2.6377	2.5144	3.9743		2.4970	4.3058	4.9619	4.2874	4.4569
H11	3.4007	2.1495	1.0850	2.1562	3.4040	3.8823	4.6188	4.8961	5.7522	2.4970		2.4831	4.3002	4.9655	6.4769
H12	3.8739	3.3976	2.1548	1.0854	2.1539	3.3999	5.3571	6.1135	6.0494	4.3058	2.4831		2.4811	4.2989	6.9684
H13	3.3994	3.8782	3.4038	2.1551	1.0850	2.1497	4.6706	5.7661	4.7951	4.9619	4.3002	2.4811		2.4834	5.7698
H14	2.1539	3.4059	3.8805	3.4027	2.1564	1.0832	2.7446	3.9603	2.4170	4.2874	4.9655	4.2989	2.4834		3.3716
H15	3.1845	4.3326	5.5734	5.8966	5.1171	3.7255	1.8700	2.2627	0.9752	4.4569	6.4769	6.9684	5.7698	3.3716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.947	C1	C2	H10	118.699
C1	C6	C5	119.701	C1	C6	H14	119.724
C1	C7	O8	125.064	C1	C7	O9	112.967
C2	C1	C6	120.100	C2	C1	C7	117.797
C2	C3	C4	119.969	C2	C3	H11	119.919
C3	C2	H10	121.355	C3	C4	C5	120.136
C3	C4	H12	119.948	C4	C3	H11	120.112
C4	C5	C6	120.147	C4	C5	H13	120.061
C5	C4	H12	119.916	C5	C6	H14	120.574
C6	C1	C7	122.103	C6	C5	H13	119.792
C7	O9	H15	105.315	O8	C7	O9	121.969

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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