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	hartrees
Energy at 0K	-420.688549
Energy at 298.15K	-420.695625
Nuclear repulsion energy	404.780777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3646	99.13
2	A'	3236	3107	2.89
3	A'	3230	3101	5.45
4	A'	3218	3089	12.18
5	A'	3208	3080	10.32
6	A'	3197	3069	0.36
7	A'	1811	1739	377.90
8	A'	1665	1598	19.66
9	A'	1644	1578	4.96
10	A'	1531	1470	3.85
11	A'	1487	1428	17.13
12	A'	1387	1332	64.05
13	A'	1382	1327	109.90
14	A'	1339	1285	3.50
15	A'	1213	1164	92.98
16	A'	1191	1143	133.91
17	A'	1185	1138	0.91
18	A'	1129	1084	63.87
19	A'	1101	1058	54.45
20	A'	1051	1010	13.63
21	A'	1016	976	1.20
22	A'	779	748	10.93
23	A'	634	609	52.16
24	A'	626	601	0.07
25	A'	498	478	5.98
26	A'	382	367	5.28
27	A'	212	204	1.58
28	A"	1014	973	0.04
29	A"	999	959	0.07
30	A"	959	921	1.76
31	A"	866	831	0.05
32	A"	820	787	0.11
33	A"	729	700	146.79
34	A"	698	670	7.96
35	A"	601	577	67.63
36	A"	431	414	10.05
37	A"	412	396	0.44
38	A"	158	152	0.81
39	A"	66	64	1.08

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.274	-0.358
C3	1.408	-1.743
C4	0.271	-2.554
C5	-1.001	-1.978
C6	-1.140	-0.592
C7	-0.088	1.703
O8	0.866	2.455
O9	-1.360	2.164
H10	2.143	0.293
H11	2.397	-2.191
H12	0.376	-3.635
H13	-1.885	-2.609
H14	-2.125	-0.137
H15	-1.298	3.131

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4002	2.4171	2.7885	2.4165	1.4007	1.4839	2.3958	2.3708	2.1441	3.4015	3.8752	3.4011	2.1553	3.1860
C2	1.4002		1.3912	2.4140	2.7930	2.4260	2.4706	2.8431	3.6469	1.0855	2.1497	3.3980	3.8792	3.4068	4.3353
C3	2.4171	1.3912		1.3967	2.4205	2.7963	3.7566	4.2333	4.7879	2.1645	1.0862	2.1555	3.4048	3.8811	5.5751
C4	2.7885	2.4140	1.3967		1.3960	2.4166	4.2717	5.0444	4.9912	3.4071	2.1574	1.0866	2.1561	3.4029	5.8974
C5	2.4165	2.7930	2.4205	1.3960		1.3930	3.7923	4.8104	4.1568	3.8782	3.4051	2.1548	1.0863	2.1568	5.1176
C6	1.4007	2.4260	2.7963	2.4166	1.3930		2.5246	3.6485	2.7640	3.4004	3.8825	3.4002	2.1507	1.0847	3.7264
C7	1.4839	2.4706	3.7566	4.2717	3.7923	2.5246		1.2150	1.3532	2.6390	4.6196	5.3583	4.6719	2.7453	1.8722
O8	2.3958	2.8431	4.2333	5.0444	4.8104	3.6485	1.2150		2.2454	2.5113	4.8925	6.1104	5.7638	3.9585	2.2673
O9	2.3708	3.6469	4.7879	4.9912	4.1568	2.7640	1.3532	2.2454		3.9712	5.7518	6.0530	4.8018	2.4245	0.9697
H10	2.1441	1.0855	2.1645	3.4071	3.8782	3.4004	2.6390	2.5113	3.9712		2.4972	4.3073	4.9645	4.2898	4.4606
H11	3.4015	2.1497	1.0862	2.1574	3.4051	3.8825	4.6196	4.8925	5.7518	2.4972		2.4843	4.3025	4.9672	6.4797
H12	3.8752	3.3980	2.1555	1.0866	2.1548	3.4002	5.3583	6.1104	6.0530	4.3073	2.4843		2.4823	4.3002	6.9705
H13	3.4011	3.8792	3.4048	2.1561	1.0863	2.1507	4.6719	5.7638	4.8018	4.9645	4.3025	2.4823		2.4841	5.7707
H14	2.1553	3.4068	3.8811	3.4029	2.1568	1.0847	2.7453	3.9585	2.4245	4.2898	4.9672	4.3002	2.4841		3.3714
H15	3.1860	4.3353	5.5751	5.8974	5.1176	3.7264	1.8722	2.2673	0.9697	4.4606	6.4797	6.9705	5.7707	3.3714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.977	C1	C2	H10	118.674
C1	C6	C5	119.763	C1	C6	H14	119.718
C1	C7	O8	124.878	C1	C7	O9	113.290
C2	C1	C6	120.032	C2	C1	C7	117.857
C2	C3	C4	119.969	C2	C3	H11	119.887
C3	C2	H10	121.349	C3	C4	C5	120.155
C3	C4	H12	119.928	C4	C3	H11	120.144
C4	C5	C6	120.104	C4	C5	H13	120.073
C5	C4	H12	119.917	C5	C6	H14	120.519
C6	C1	C7	122.111	C6	C5	H13	119.824
C7	O9	H15	106.232	O8	C7	O9	121.832

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

using model chemistry: B3PW91/6-31+G**

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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Number	Element	Mulliken
1	C	0.068
2	C	-0.162
3	C	-0.208
4	C	-0.160
5	C	-0.250
6	C	0.004
7	C	0.419
8	O	-0.473
9	O	-0.459
10	H	0.184
11	H	0.159
12	H	0.157
13	H	0.158
14	H	0.176
15	H	0.387

	x	y	z	Total
	-1.244	-1.729	0.000	2.130
CHELPG
AIM
ESP

	x	y	z
x	13.851	-0.136	0.000
y	-0.136	17.115	0.000
z	0.000	0.000	6.957

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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