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	hartrees
Energy at 0K	-418.006117
Energy at 298.15K	-418.013157
Nuclear repulsion energy	401.298918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3337	19.33
2	A'	3171	3142	1.58
3	A'	3154	3125	9.19
4	A'	3144	3115	7.75
5	A'	3134	3105	8.38
6	A'	3122	3094	0.28
7	A'	1704	1688	162.99
8	A'	1590	1575	12.50
9	A'	1570	1555	4.78
10	A'	1493	1479	2.09
11	A'	1460	1447	14.75
12	A'	1359	1347	68.45
13	A'	1334	1322	4.09
14	A'	1331	1318	10.02
15	A'	1203	1192	4.95
16	A'	1196	1185	0.65
17	A'	1160	1150	120.94
18	A'	1089	1080	7.66
19	A'	1037	1028	69.56
20	A'	1026	1017	147.85
21	A'	1008	999	15.37
22	A'	756	749	1.92
23	A'	636	630	0.27
24	A'	610	604	44.15
25	A'	485	480	6.45
26	A'	380	377	8.22
27	A'	209	207	1.10
28	A"	1000	991	0.30
29	A"	978	969	0.26
30	A"	938	930	2.90
31	A"	848	841	0.03
32	A"	808	801	1.22
33	A"	711	704	13.34
34	A"	706	700	144.29
35	A"	594	588	80.93
36	A"	425	421	11.01
37	A"	413	409	4.03
38	A"	159	158	2.02
39	A"	95	95	0.43

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.277	-0.370
C3	1.399	-1.764
C4	0.244	-2.567
C5	-1.032	-1.974
C6	-1.159	-0.577
C7	-0.053	1.704
O8	0.925	2.466
O9	-1.369	2.168
H10	2.147	0.290
H11	2.389	-2.228
H12	0.338	-3.656
H13	-1.925	-2.603
H14	-2.136	-0.094
H15	-1.316	3.175

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4071	2.4295	2.8000	2.4262	1.4076	1.4826	2.4276	2.3795	2.1485	3.4214	3.8932	3.4190	2.1598	3.2330
C2	1.4071		1.3996	2.4280	2.8109	2.4439	2.4634	2.8579	3.6663	1.0926	2.1651	3.4180	3.9037	3.4241	4.3918
C3	2.4295	1.3996		1.4071	2.4401	2.8196	3.7597	4.2569	4.8091	2.1861	1.0926	2.1697	3.4286	3.9101	5.6363
C4	2.8000	2.4280	1.4071		1.4071	2.4344	4.2813	5.0796	5.0027	3.4333	2.1716	1.0932	2.1692	3.4324	5.9505
C5	2.4262	2.8109	2.4401	1.4071		1.4021	3.8053	4.8524	4.1557	3.9028	3.4299	2.1696	1.0928	2.1800	5.1567
C6	1.4076	2.4439	2.8196	2.4344	1.4021		2.5346	3.6887	2.7537	3.4178	3.9122	3.4234	2.1662	1.0907	3.7558
C7	1.4826	2.4634	3.7597	4.2813	3.8053	2.5346		1.2409	1.3953	2.6158	4.6280	5.3743	4.6962	2.7517	1.9388
O8	2.4276	2.8579	4.2569	5.0796	4.8524	3.6887	1.2409		2.3138	2.4961	4.9167	6.1509	5.8162	3.9915	2.3507
O9	2.3795	3.6663	4.8091	5.0027	4.1557	2.7537	1.3953	2.3138		3.9868	5.7831	6.0696	4.8039	2.3892	1.0083
H10	2.1485	1.0926	2.1861	3.4333	3.9028	3.4178	2.6158	2.4961	3.9868		2.5290	4.3415	4.9957	4.3011	4.5077
H11	3.4214	2.1651	1.0926	2.1716	3.4299	3.9122	4.6280	4.9167	5.7831	2.5290		2.4996	4.3301	5.0027	6.5508
H12	3.8932	3.4180	2.1697	1.0932	2.1696	3.4234	5.3743	6.1509	6.0696	4.3415	2.4996		2.4958	4.3371	7.0289
H13	3.4190	3.9037	3.4286	2.1692	1.0928	2.1662	4.6962	5.8162	4.8039	4.9957	4.3301	2.4958		2.5180	5.8106
H14	2.1598	3.4241	3.9101	3.4324	2.1800	1.0907	2.7517	3.9915	2.3892	4.3011	5.0027	4.3371	2.5180		3.3709
H15	3.2330	4.3918	5.6363	5.9505	5.1567	3.7558	1.9388	2.3507	1.0083	4.5077	6.5508	7.0289	5.8106	3.3709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.903	C1	C2	H10	117.977
C1	C6	C5	119.425	C1	C6	H14	119.109
C1	C7	O8	125.860	C1	C7	O9	111.515
C2	C1	C6	120.517	C2	C1	C7	116.942
C2	C3	C4	119.780	C2	C3	H11	120.123
C3	C2	H10	122.120	C3	C4	C5	120.242
C3	C4	H12	119.879	C4	C3	H11	120.097
C4	C5	C6	120.132	C4	C5	H13	119.866
C5	C4	H12	119.878	C5	C6	H14	121.466
C6	C1	C7	122.541	C6	C5	H13	120.002
C7	O9	H15	106.420	O8	C7	O9	122.625

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

using model chemistry: PBEPBE/3-21G

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	-0.092
2	C	-0.170
3	C	-0.197
4	C	-0.188
5	C	-0.194
6	C	-0.187
7	C	0.584
8	O	-0.458
9	O	-0.520
10	H	0.222
11	H	0.206
12	H	0.206
13	H	0.205
14	H	0.222
15	H	0.362

	x	y	z	Total
	-1.128	-1.048	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	12.141	-0.397	0.000
y	-0.397	15.634	0.000
z	0.000	0.000	3.008

<r²>	332.588
(<r²>)^1/2	18.237

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

using model chemistry: PBEPBE/3-21G

States and conformations

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