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	hartrees
Energy at 0K	-418.470062
Energy at 298.15K	-418.477651
Nuclear repulsion energy	409.140587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4133	3755	156.96
2	A'	3369	3061	2.89
3	A'	3366	3058	3.78
4	A'	3344	3038	16.55
5	A'	3333	3029	12.33
6	A'	3317	3013	0.70
7	A'	1972	1792	516.33
8	A'	1784	1621	21.79
9	A'	1759	1598	4.93
10	A'	1650	1500	3.60
11	A'	1597	1451	25.17
12	A'	1495	1358	172.55
13	A'	1458	1325	2.66
14	A'	1338	1216	60.71
15	A'	1315	1195	206.55
16	A'	1284	1167	40.51
17	A'	1218	1107	3.58
18	A'	1195	1086	73.21
19	A'	1165	1058	1.90
20	A'	1109	1008	6.55
21	A'	1065	968	0.30
22	A'	832	756	21.31
23	A'	695	631	60.05
24	A'	670	609	0.17
25	A'	534	485	5.00
26	A'	409	371	4.95
27	A'	234	212	1.97
28	A"	1129	1026	0.01
29	A"	1121	1018	0.02
30	A"	1076	977	0.80
31	A"	958	871	0.01
32	A"	914	830	2.42
33	A"	807	733	163.15
34	A"	740	673	2.64
35	A"	616	560	76.49
36	A"	474	431	12.86
37	A"	453	412	0.39
38	A"	175	159	0.72
39	A"	69	63	1.50

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.269	-0.341
C3	1.421	-1.712
C4	0.304	-2.528
C5	-0.963	-1.977
C6	-1.117	-0.604
C7	-0.115	1.699
O8	0.807	2.441
O9	-1.367	2.135
H10	2.123	0.307
H11	2.404	-2.142
H12	0.422	-3.596
H13	-1.828	-2.612
H14	-2.097	-0.172
H15	-1.350	3.079

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3865	2.3953	2.7618	2.3952	1.3858	1.4869	2.3665	2.3555	2.1247	3.3678	3.8354	3.3673	2.1325	3.1646
C2	1.3865		1.3790	2.3910	2.7674	2.4007	2.4652	2.8205	3.6165	1.0714	2.1286	3.3631	3.8402	3.3704	4.3076
C3	2.3953	1.3790		1.3838	2.3987	2.7692	3.7405	4.1981	4.7506	2.1370	1.0728	2.1324	3.3711	3.8400	5.5342
C4	2.7618	2.3910	1.3838		1.3820	2.3923	4.2482	4.9951	4.9537	3.3685	2.1349	1.0736	2.1334	3.3641	5.8462
C5	2.3952	2.7674	2.3987	1.3820		1.3813	3.7722	4.7591	4.1314	3.8387	3.3708	2.1306	1.0729	2.1312	5.0702
C6	1.3858	2.4007	2.7692	2.3923	1.3813		2.5116	3.6019	2.7503	3.3652	3.8420	3.3643	2.1298	1.0709	3.6902
C7	1.4869	2.4652	3.7405	4.2482	3.7722	2.5116		1.1832	1.3257	2.6351	4.5932	5.3218	4.6386	2.7258	1.8519
O8	2.3665	2.8205	4.1981	4.9951	4.7591	3.6019	1.1832		2.1949	2.5074	4.8537	6.0491	5.6985	3.9065	2.2489
O9	2.3555	3.6165	4.7506	4.9537	4.1314	2.7503	1.3257	2.1949		3.9392	5.7018	6.0033	4.7690	2.4199	0.9440
H10	2.1247	1.0714	2.1370	3.3685	3.8387	3.3652	2.6351	2.5074	3.9392		2.4652	4.2569	4.9115	4.2466	4.4432
H11	3.3678	2.1286	1.0728	2.1349	3.3708	3.8420	4.5932	4.8537	5.7018	2.4652		2.4575	4.2574	4.9129	6.4303
H12	3.8354	3.3631	2.1324	1.0736	2.1306	3.3643	5.3218	6.0491	6.0033	4.2569	2.4575		2.4555	4.2503	6.9056
H13	3.3673	3.8402	3.3711	2.1334	1.0729	2.1298	4.6386	5.6985	4.7690	4.9115	4.2574	2.4555		2.4544	5.7106
H14	2.1325	3.3704	3.8400	3.3641	2.1312	1.0709	2.7258	3.9065	2.4199	4.2466	4.9129	4.2503	2.4544		3.3357
H15	3.1646	4.3076	5.5342	5.8462	5.0702	3.6902	1.8519	2.2489	0.9440	4.4432	6.4303	6.9056	5.7106	3.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.027	C1	C2	H10	119.081
C1	C6	C5	119.903	C1	C6	H14	119.916
C1	C7	O8	124.430	C1	C7	O9	113.620
C2	C1	C6	119.987	C2	C1	C7	118.131
C2	C3	C4	119.861	C2	C3	H11	119.977
C3	C2	H10	120.892	C3	C4	C5	120.286
C3	C4	H12	119.869	C4	C3	H11	120.162
C4	C5	C6	119.936	C4	C5	H13	120.169
C5	C4	H12	119.845	C5	C6	H14	120.181
C6	C1	C7	121.882	C6	C5	H13	119.895
C7	O9	H15	108.175	O8	C7	O9	121.950

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.381
2	C	-0.173
3	C	-0.015
4	C	-0.176
5	C	-0.093
6	C	-0.345
7	C	1.173
8	O	-0.954
9	O	-0.711
10	H	0.148
11	H	0.124
12	H	0.121
13	H	0.123
14	H	0.130
15	H	0.268

	x	y	z	Total
	-1.354	-1.792	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	13.303	-0.090	0.000
y	-0.090	15.886	0.000
z	0.000	0.000	7.584

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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