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	hartrees
Energy at 0K	-420.436956
Energy at 298.15K	-420.443872
Nuclear repulsion energy	403.183504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3618	65.74
2	A'	3142	3114	3.23
3	A'	3134	3106	8.02
4	A'	3124	3096	13.39
5	A'	3114	3086	10.97
6	A'	3103	3075	0.23
7	A'	1746	1731	279.15
8	A'	1604	1589	16.35
9	A'	1583	1569	4.76
10	A'	1477	1463	1.63
11	A'	1438	1425	15.54
12	A'	1357	1345	3.13
13	A'	1338	1325	97.89
14	A'	1294	1282	6.27
15	A'	1177	1167	90.82
16	A'	1152	1141	88.70
17	A'	1149	1139	37.65
18	A'	1085	1075	40.09
19	A'	1062	1053	99.66
20	A'	1022	1012	18.01
21	A'	990	981	1.62
22	A'	755	748	8.87
23	A'	618	612	47.90
24	A'	611	606	0.07
25	A'	483	479	6.10
26	A'	374	371	4.96
27	A'	209	207	1.29
28	A"	975	966	0.06
29	A"	955	946	0.10
30	A"	922	914	1.24
31	A"	833	826	0.08
32	A"	796	789	0.03
33	A"	704	698	118.27
34	A"	686	679	19.93
35	A"	592	587	52.11
36	A"	418	414	9.05
37	A"	397	394	0.61
38	A"	150	149	0.96
39	A"	70	69	0.82

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.275	-0.367
C3	1.402	-1.757
C4	0.256	-2.564
C5	-1.016	-1.979
C6	-1.148	-0.588
C7	-0.074	1.710
O8	0.888	2.459
O9	-1.358	2.177
H10	2.149	0.287
H11	2.394	-2.214
H12	0.356	-3.652
H13	-1.908	-2.610
H14	-2.134	-0.122
H15	-1.269	3.150

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4052	2.4258	2.7985	2.4249	1.4057	1.4890	2.4059	2.3793	2.1499	3.4159	3.8912	3.4152	2.1622	3.1903
C2	1.4052		1.3952	2.4212	2.8011	2.4334	2.4772	2.8527	3.6614	1.0917	2.1588	3.4108	3.8934	3.4184	4.3410
C3	2.4258	1.3952		1.4012	2.4281	2.8051	3.7680	4.2469	4.8050	2.1762	1.0923	2.1647	3.4177	3.8958	5.5866
C4	2.7985	2.4212	1.4012		1.4005	2.4242	4.2867	5.0623	5.0078	3.4219	2.1660	1.0926	2.1646	3.4173	5.9140
C5	2.4249	2.8011	2.4281	1.4005		1.3970	3.8073	4.8290	4.1694	3.8925	3.4181	2.1636	1.0923	2.1674	5.1351
C6	1.4057	2.4334	2.8051	2.4242	1.3970		2.5368	3.6647	2.7726	3.4113	3.8974	3.4131	2.1597	1.0907	3.7400
C7	1.4890	2.4772	3.7680	4.2867	3.8073	2.5368		1.2191	1.3661	2.6394	4.6355	5.3793	4.6930	2.7574	1.8711
O8	2.4059	2.8527	4.2469	5.0623	4.8290	3.6647	1.2191		2.2638	2.5113	4.9093	6.1340	5.7886	3.9747	2.2650
O9	2.3793	3.6614	4.8050	5.0078	4.1694	2.7726	1.3661	2.2638		3.9836	5.7751	6.0753	4.8178	2.4264	0.9776
H10	2.1499	1.0917	2.1762	3.4219	3.8925	3.4113	2.6394	2.5113	3.9836		2.5128	4.3280	4.9848	4.3029	4.4585
H11	3.4159	2.1588	1.0923	2.1660	3.4181	3.8974	4.6355	4.9093	5.7751	2.5128		2.4945	4.3199	4.9881	6.4951
H12	3.8912	3.4108	2.1647	1.0926	2.1636	3.4131	5.3793	6.1340	6.0753	4.3280	2.4945		2.4919	4.3197	6.9933
H13	3.4152	3.8934	3.4177	2.1646	1.0923	2.1597	4.6930	5.7886	4.8178	4.9848	4.3199	2.4919		2.4979	5.7952
H14	2.1622	3.4184	3.8958	3.4173	2.1674	1.0907	2.7574	3.9747	2.4264	4.3029	4.9881	4.3197	2.4979		3.3848
H15	3.1903	4.3410	5.5866	5.9140	5.1351	3.7400	1.8711	2.2650	0.9776	4.4585	6.4951	6.9933	5.7952	3.3848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.052	C1	C2	H10	118.324
C1	C6	C5	119.807	C1	C6	H14	119.486
C1	C7	O8	125.045	C1	C7	O9	112.811
C2	C1	C6	119.924	C2	C1	C7	117.690
C2	C3	C4	119.957	C2	C3	H11	119.940
C3	C2	H10	121.624	C3	C4	C5	120.142
C3	C4	H12	119.949	C4	C3	H11	120.103
C4	C5	C6	120.118	C4	C5	H13	120.025
C5	C4	H12	119.909	C5	C6	H14	120.708
C6	C1	C7	122.387	C6	C5	H13	119.857
C7	O9	H15	104.730	O8	C7	O9	122.145

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.230
2	C	-0.021
3	C	-0.103
4	C	-0.072
5	C	-0.104
6	C	-0.013
7	C	0.380
8	O	-0.306
9	O	-0.306
10	H	0.112
11	H	0.104
12	H	0.104
13	H	0.103
14	H	0.109
15	H	0.245

	x	y	z	Total
	-1.167	-1.415	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	13.476	-0.378	0.000
y	-0.378	17.083	0.000
z	0.000	0.000	5.216

<r²>	331.746
(<r²>)^1/2	18.214

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

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

States and conformations

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