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	hartrees
Energy at 0K	-420.988750
Energy at 298.15K	-420.995885
HF Energy	-420.988750
Nuclear repulsion energy	405.647778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3630	94.40
2	A'	3212	3107	2.27
3	A'	3203	3099	4.65
4	A'	3190	3086	11.97
5	A'	3180	3077	10.04
6	A'	3168	3066	0.33
7	A'	1780	1722	367.51
8	A'	1643	1589	17.45
9	A'	1622	1569	5.15
10	A'	1528	1478	1.38
11	A'	1486	1437	14.61
12	A'	1365	1320	114.27
13	A'	1355	1311	4.26
14	A'	1339	1295	1.69
15	A'	1210	1170	58.73
16	A'	1188	1150	160.90
17	A'	1184	1146	1.67
18	A'	1115	1078	39.34
19	A'	1091	1055	120.45
20	A'	1048	1014	19.15
21	A'	1022	989	0.21
22	A'	776	750	8.05
23	A'	639	618	47.88
24	A'	633	612	0.38
25	A'	497	481	6.01
26	A'	384	371	4.70
27	A'	217	210	1.56
28	A"	1025	992	0.02
29	A"	1011	978	0.03
30	A"	972	940	1.23
31	A"	873	845	0.03
32	A"	828	801	0.15
33	A"	732	708	125.79
34	A"	702	679	4.73
35	A"	594	575	61.58
36	A"	437	423	8.95
37	A"	415	401	0.39
38	A"	159	153	0.57
39	A"	61	59	1.11

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.276	-0.346
C3	1.425	-1.724
C4	0.302	-2.544
C5	-0.971	-1.985
C6	-1.126	-0.606
C7	-0.107	1.699
O8	0.830	2.463
O9	-1.388	2.145
H10	2.135	0.310
H11	2.415	-2.159
H12	0.418	-3.620
H13	-1.844	-2.624
H14	-2.112	-0.167
H15	-1.339	3.113

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3960	2.4099	2.7801	2.4090	1.3959	1.4834	2.3918	2.3741	2.1366	3.3897	3.8618	3.3887	2.1465	3.1884
C2	1.3960		1.3859	2.4047	2.7818	2.4160	2.4690	2.8439	3.6479	1.0802	2.1412	3.3843	3.8630	3.3926	4.3365
C3	2.4099	1.3859		1.3913	2.4107	2.7849	3.7502	4.2285	4.7840	2.1540	1.0812	2.1467	3.3904	3.8643	5.5710
C4	2.7801	2.4047	1.3913		1.3903	2.4069	4.2629	5.0347	4.9848	3.3922	2.1478	1.0816	2.1466	3.3876	5.8903
C5	2.4090	2.7818	2.4107	1.3903		1.3875	3.7839	4.7985	4.1513	3.8618	3.3905	2.1453	1.0812	2.1462	5.1111
C6	1.3959	2.4160	2.7849	2.4069	1.3875		2.5200	3.6389	2.7639	3.3865	3.8661	3.3859	2.1417	1.0794	3.7251
C7	1.4834	2.4690	3.7502	4.2629	3.7839	2.5200		1.2090	1.3566	2.6373	4.6096	5.3445	4.6585	2.7382	1.8754
O8	2.3918	2.8439	4.2285	5.0347	4.7985	3.6389	1.2090		2.2409	2.5172	4.8863	6.0962	5.7463	3.9454	2.2647
O9	2.3741	3.6479	4.7840	4.9848	4.1513	2.7639	1.3566	2.2409		3.9724	5.7441	6.0413	4.7909	2.4225	0.9688
H10	2.1366	1.0802	2.1540	3.3922	3.8618	3.3865	2.6373	2.5172	3.9724		2.4854	4.2881	4.9431	4.2728	4.4638
H11	3.3897	2.1412	1.0812	2.1478	3.3905	3.8661	4.6096	4.8863	5.7441	2.4854		2.4734	4.2835	4.9455	6.4723
H12	3.8618	3.3843	2.1467	1.0816	2.1453	3.3859	5.3445	6.0962	6.0413	4.2881	2.4734		2.4712	4.2804	6.9581
H13	3.3887	3.8630	3.3904	2.1466	1.0812	2.1417	4.6585	5.7463	4.7909	4.9431	4.2835	2.4712		2.4717	5.7588
H14	2.1465	3.3926	3.8643	3.3876	2.1462	1.0794	2.7382	3.9454	2.4225	4.2728	4.9455	4.2804	2.4717		3.3692
H15	3.1884	4.3365	5.5710	5.8903	5.1111	3.7251	1.8754	2.2647	0.9688	4.4638	6.4723	6.9581	5.7588	3.3692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.058	C1	C2	H10	118.718
C1	C6	C5	119.873	C1	C6	H14	119.723
C1	C7	O8	125.028	C1	C7	O9	113.356
C2	C1	C6	119.849	C2	C1	C7	118.040
C2	C3	C4	119.972	C2	C3	H11	119.933
C3	C2	H10	121.224	C3	C4	C5	120.143
C3	C4	H12	119.951	C4	C3	H11	120.095
C4	C5	C6	120.105	C4	C5	H13	120.059
C5	C4	H12	119.907	C5	C6	H14	120.404
C6	C1	C7	122.111	C6	C5	H13	119.837
C7	O9	H15	106.313	O8	C7	O9	121.616

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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