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	hartrees
Energy at 0K	-419.468304
Energy at 298.15K	-419.475682
Nuclear repulsion energy	408.124453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4049	4049	133.42
2	A'	3357	3357	2.26
3	A'	3351	3351	3.78
4	A'	3335	3335	14.04
5	A'	3324	3324	11.19
6	A'	3310	3310	0.44
7	A'	1958	1958	406.48
8	A'	1762	1762	18.05
9	A'	1740	1740	4.69
10	A'	1616	1616	5.22
11	A'	1564	1564	25.17
12	A'	1477	1477	164.01
13	A'	1414	1414	6.01
14	A'	1348	1348	8.68
15	A'	1299	1299	247.39
16	A'	1256	1256	32.57
17	A'	1221	1221	1.53
18	A'	1194	1194	57.61
19	A'	1153	1153	17.30
20	A'	1099	1099	7.03
21	A'	1061	1061	0.45
22	A'	822	822	20.12
23	A'	678	678	58.95
24	A'	656	656	0.10
25	A'	524	524	4.77
26	A'	403	403	5.43
27	A'	229	229	1.46
28	A"	1053	1053	0.03
29	A"	1040	1040	0.06
30	A"	1006	1006	0.71
31	A"	923	923	0.02
32	A"	866	866	2.81
33	A"	776	776	157.98
34	A"	667	667	1.19
35	A"	595	595	77.37
36	A"	450	450	12.06
37	A"	430	430	0.76
38	A"	169	169	0.91
39	A"	66	66	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.270	-0.346
C3	1.413	-1.722
C4	0.289	-2.535
C5	-0.978	-1.973
C6	-1.126	-0.596
C7	-0.102	1.700
O8	0.830	2.441
O9	-1.361	2.140
H10	2.127	0.302
H11	2.396	-2.160
H12	0.401	-3.606
H13	-1.849	-2.605
H14	-2.105	-0.152
H15	-1.320	3.090

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3895	2.3999	2.7682	2.3992	1.3892	1.4854	2.3730	2.3547	2.1290	3.3758	3.8452	3.3749	2.1370	3.1610
C2	1.3895		1.3829	2.3984	2.7745	2.4084	2.4633	2.8218	3.6195	1.0753	2.1349	3.3737	3.8510	3.3799	4.3031
C3	2.3999	1.3829		1.3874	2.4043	2.7773	3.7420	4.2034	4.7545	2.1465	1.0765	2.1391	3.3799	3.8519	5.5340
C4	2.7682	2.3984	1.3874		1.3863	2.4004	4.2529	5.0055	4.9572	3.3809	2.1406	1.0770	2.1395	3.3773	5.8508
C5	2.3992	2.7745	2.4043	1.3863		1.3848	3.7758	4.7700	4.1301	3.8497	3.3797	2.1377	1.0765	2.1407	5.0744
C6	1.3892	2.4084	2.7773	2.4004	1.3848		2.5138	3.6124	2.7455	3.3749	3.8537	3.3753	2.1354	1.0746	3.6911
C7	1.4854	2.4633	3.7420	4.2529	3.7758	2.5138		1.1909	1.3339	2.6310	4.5975	5.3299	4.6461	2.7281	1.8486
O8	2.3730	2.8218	4.2034	5.0055	4.7700	3.6124	1.1909		2.2122	2.5012	4.8600	6.0625	5.7135	3.9167	2.2465
O9	2.3547	3.6195	4.7545	4.9572	4.1301	2.7455	1.3339	2.2122		3.9427	5.7098	6.0098	4.7695	2.4095	0.9515
H10	2.1290	1.0753	2.1465	3.3809	3.8497	3.3749	2.6310	2.5012	3.9427		2.4767	4.2729	4.9261	4.2564	4.4337
H11	3.3758	2.1349	1.0765	2.1406	3.3797	3.8537	4.5975	4.8600	5.7098	2.4767		2.4647	4.2691	4.9284	6.4323
H12	3.8452	3.3737	2.1391	1.0770	2.1377	3.3753	5.3299	6.0625	6.0098	4.2729	2.4647		2.4629	4.2669	6.9140
H13	3.3749	3.8510	3.3799	2.1395	1.0765	2.1354	4.6461	5.7135	4.7695	4.9261	4.2691	2.4629		2.4658	5.7196
H14	2.1370	3.3799	3.8519	3.3773	2.1407	1.0746	2.7281	3.9167	2.4095	4.2564	4.9284	4.2669	2.4658		3.3360
H15	3.1610	4.3031	5.5340	5.8508	5.0744	3.6911	1.8486	2.2465	0.9515	4.4337	6.4323	6.9140	5.7196	3.3360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.915	C1	C2	H10	118.934
C1	C6	C5	119.744	C1	C6	H14	119.761
C1	C7	O8	124.560	C1	C7	O9	113.169
C2	C1	C6	120.169	C2	C1	C7	117.893
C2	C3	C4	119.935	C2	C3	H11	119.956
C3	C2	H10	121.151	C3	C4	C5	120.185
C3	C4	H12	119.923	C4	C3	H11	120.109
C4	C5	C6	120.051	C4	C5	H13	120.105
C5	C4	H12	119.892	C5	C6	H14	120.496
C6	C1	C7	121.938	C6	C5	H13	119.844
C7	O9	H15	106.777	O8	C7	O9	122.271

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

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

States and conformations

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