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	hartrees
Energy at 0K	-420.877446
Energy at 298.15K	-420.884494
HF Energy	-420.877446
Nuclear repulsion energy	404.892859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3600	67.62
2	A'	3212	3100	4.78
3	A'	3208	3096	8.29
4	A'	3195	3084	19.28
5	A'	3185	3073	12.97
6	A'	3172	3061	0.44
7	A'	1796	1733	276.85
8	A'	1639	1582	16.34
9	A'	1620	1564	3.90
10	A'	1522	1468	1.49
11	A'	1479	1427	15.96
12	A'	1379	1330	121.75
13	A'	1362	1314	2.78
14	A'	1334	1288	5.74
15	A'	1208	1166	64.94
16	A'	1183	1141	119.98
17	A'	1181	1140	27.96
18	A'	1112	1073	50.53
19	A'	1090	1052	70.53
20	A'	1044	1007	12.50
21	A'	1010	975	0.86
22	A'	767	741	9.91
23	A'	623	601	50.13
24	A'	616	595	0.22
25	A'	491	474	5.74
26	A'	376	363	5.53
27	A'	206	199	1.39
28	A"	1008	972	0.13
29	A"	981	946	0.22
30	A"	960	926	0.87
31	A"	873	843	0.04
32	A"	827	798	0.13
33	A"	731	706	109.09
34	A"	706	681	1.35
35	A"	609	588	55.99
36	A"	432	417	6.25
37	A"	409	395	0.44
38	A"	157	151	0.48
39	A"	70	67	0.93

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.272	-0.362
C3	1.401	-1.746
C4	0.261	-2.552
C5	-1.009	-1.972
C6	-1.143	-0.587
C7	-0.078	1.703
O8	0.878	2.451
O9	-1.356	2.162
H10	2.139	0.289
H11	2.388	-2.198
H12	0.362	-3.633
H13	-1.894	-2.600
H14	-2.124	-0.127
H15	-1.274	3.129

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3995	2.4160	2.7867	2.4152	1.3999	1.4832	2.3949	2.3663	2.1403	3.3998	3.8723	3.3990	2.1526	3.1738
C2	1.3995		1.3903	2.4125	2.7918	2.4248	2.4671	2.8397	3.6431	1.0845	2.1487	3.3956	3.8770	3.4039	4.3207
C3	2.4160	1.3903		1.3963	2.4201	2.7953	3.7531	4.2291	4.7823	2.1650	1.0852	2.1542	3.4035	3.8789	5.5609
C4	2.7867	2.4125	1.3963		1.3955	2.4150	4.2690	5.0405	4.9833	3.4061	2.1560	1.0856	2.1549	3.4011	5.8850
C5	2.4152	2.7918	2.4201	1.3955		1.3921	3.7917	4.8082	4.1485	3.8759	3.4036	2.1531	1.0853	2.1561	5.1083
C6	1.3999	2.4248	2.7953	2.4150	1.3921		2.5255	3.6477	2.7566	3.3967	3.8805	3.3975	2.1493	1.0837	3.7182
C7	1.4832	2.4671	3.7531	4.2690	3.7917	2.5255		1.2130	1.3576	2.6299	4.6152	5.3546	4.6712	2.7455	1.8611
O8	2.3949	2.8397	4.2291	5.0405	4.8082	3.6477	1.2130		2.2521	2.5026	4.8876	6.1054	5.7613	3.9566	2.2563
O9	2.3663	3.6431	4.7823	4.9833	4.1485	2.7566	1.3576	2.2521		3.9651	5.7463	6.0439	4.7924	2.4144	0.9709
H10	2.1403	1.0845	2.1650	3.4061	3.8759	3.3967	2.6299	2.5026	3.9651		2.4995	4.3062	4.9612	4.2836	4.4404
H11	3.3998	2.1487	1.0852	2.1560	3.4036	3.8805	4.6152	4.8876	5.7463	2.4995		2.4826	4.3000	4.9641	6.4643
H12	3.8723	3.3956	2.1542	1.0856	2.1531	3.3975	5.3546	6.1054	6.0439	4.3062	2.4826		2.4804	4.2977	6.9573
H13	3.3990	3.8770	3.4035	2.1549	1.0853	2.1493	4.6712	5.7613	4.7924	4.9612	4.3000	2.4804		2.4840	5.7630
H14	2.1526	3.4039	3.8789	3.4011	2.1561	1.0837	2.7455	3.9566	2.4144	4.2836	4.9641	4.2977	2.4840		3.3654
H15	3.1738	4.3207	5.5609	5.8850	5.1083	3.7182	1.8611	2.2563	0.9709	4.4404	6.4643	6.9573	5.7630	3.3654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.994	C1	C2	H10	118.453
C1	C6	C5	119.777	C1	C6	H14	119.612
C1	C7	O8	125.006	C1	C7	O9	112.741
C2	C1	C6	120.034	C2	C1	C7	117.677
C2	C3	C4	119.931	C2	C3	H11	119.940
C3	C2	H10	121.553	C3	C4	C5	120.189
C3	C4	H12	119.927	C4	C3	H11	120.129
C4	C5	C6	120.076	C4	C5	H13	120.080
C5	C4	H12	119.884	C5	C6	H14	120.612
C6	C1	C7	122.289	C6	C5	H13	119.844
C7	O9	H15	104.902	O8	C7	O9	122.253

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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