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	hartrees
Energy at 0K	-73.153525
Energy at 298.15K	-73.161175
Nuclear repulsion energy	205.947572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4012	3661	110.65
2	A'	3391	3094	5.14
3	A'	3379	3083	11.33
4	A'	3363	3068	26.62
5	A'	3350	3057	19.62
6	A'	3333	3041	1.23
7	A'	1841	1680	484.76
8	A'	1778	1622	20.96
9	A'	1749	1596	26.42
10	A'	1642	1498	13.59
11	A'	1590	1451	25.97
12	A'	1479	1350	149.52
13	A'	1469	1340	2.43
14	A'	1362	1243	8.41
15	A'	1305	1191	15.73
16	A'	1282	1169	193.43
17	A'	1258	1148	16.93
18	A'	1188	1084	57.47
19	A'	1161	1059	123.54
20	A'	1113	1016	16.49
21	A'	1077	982	3.40
22	A'	818	746	5.34
23	A'	677	618	0.96
24	A'	666	608	67.36
25	A'	531	485	6.88
26	A'	403	367	12.13
27	A'	227	207	1.53
28	A"	1147	1047	0.01
29	A"	1144	1044	0.04
30	A"	1100	1004	3.36
31	A"	985	899	0.00
32	A"	906	827	6.31
33	A"	799	729	212.29
34	A"	759	693	2.91
35	A"	628	573	151.96
36	A"	483	441	14.19
37	A"	462	421	0.30
38	A"	179	164	0.63
39	A"	79	72	1.45

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.303	-0.303
C3	1.497	-1.687
C4	0.389	-2.548
C5	-0.912	-2.025
C6	-1.109	-0.640
C7	-0.166	1.695
O8	0.749	2.512
O9	-1.470	2.103
H10	2.138	0.372
H11	2.493	-2.089
H12	0.538	-3.612
H13	-1.758	-2.686
H14	-2.099	-0.230
H15	-1.563	3.054

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4037	2.4234	2.7934	2.4221	1.4029	1.4861	2.4130	2.3897	2.1430	3.3969	3.8684	3.3955	2.1467	3.2373
C2	1.4037		1.3975	2.4234	2.8056	2.4358	2.4805	2.8694	3.6711	1.0731	2.1458	3.3962	3.8796	3.4033	4.4138
C3	2.4234	1.3975		1.4028	2.4324	2.8087	3.7693	4.2655	4.8131	2.1560	1.0740	2.1505	3.4054	3.8805	5.6425
C4	2.7934	2.4234	1.4028		1.4017	2.4255	4.2792	5.0727	5.0083	3.4027	2.1535	1.0749	2.1521	3.4007	5.9318
C5	2.4221	2.8056	2.4324	1.4017		1.3991	3.7947	4.8321	4.1659	3.8785	3.4054	2.1496	1.0741	2.1529	5.1208
C6	1.4029	2.4358	2.8087	2.4255	1.3991		2.5189	3.6597	2.7669	3.4008	3.8827	3.3981	2.1464	1.0718	3.7218
C7	1.4861	2.4805	3.7693	4.2792	3.7947	2.5189		1.2270	1.3656	2.6570	4.6250	5.3541	4.6619	2.7283	1.9482
O8	2.4130	2.8694	4.2655	5.0727	4.8321	3.6597	1.2270		2.2563	2.5515	4.9203	6.1281	5.7717	3.9540	2.3745
O9	2.3897	3.6711	4.8131	5.0083	4.1659	2.7669	1.3656	2.2563		4.0011	5.7683	6.0576	4.7978	2.4163	0.9554
H10	2.1430	1.0731	2.1560	3.4027	3.8785	3.4008	2.6570	2.5515	4.0011		2.4858	4.2926	4.9526	4.2794	4.5701
H11	3.3969	2.1458	1.0740	2.1535	3.4054	3.8827	4.6250	4.9203	5.7683	2.4858		2.4783	4.2934	4.9545	6.5494
H12	3.8684	3.3962	2.1505	1.0749	2.1496	3.3981	5.3541	6.1281	6.0576	4.2926	2.4783		2.4765	4.2893	6.9892
H13	3.3955	3.8796	3.4054	2.1521	1.0741	2.1464	4.6619	5.7717	4.7978	4.9526	4.2934	2.4765		2.4799	5.7433
H14	2.1467	3.4033	3.8805	3.4007	2.1529	1.0718	2.7283	3.9540	2.4163	4.2794	4.9545	4.2893	2.4799		3.3272
H15	3.2373	4.4138	5.6425	5.9318	5.1208	3.7218	1.9482	2.3745	0.9554	4.5701	6.5494	6.9892	5.7433	3.3272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.798	C1	C2	H10	119.223
C1	C6	C5	119.629	C1	C6	H14	119.731
C1	C7	O8	125.325	C1	C7	O9	113.787
C2	C1	C6	120.431	C2	C1	C7	118.239
C2	C3	C4	119.857	C2	C3	H11	119.931
C3	C2	H10	120.978	C3	C4	C5	120.290
C3	C4	H12	119.850	C4	C3	H11	120.212
C4	C5	C6	119.994	C4	C5	H13	120.160
C5	C4	H12	119.859	C5	C6	H14	120.640
C6	C1	C7	121.329	C6	C5	H13	119.846
C7	O9	H15	112.954	O8	C7	O9	120.888

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

using model chemistry: HF/CEP-121G

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	0.111
2	C	-0.206
3	C	-0.192
4	C	-0.139
5	C	-0.200
6	C	-0.142
7	C	0.108
8	O	-0.297
9	O	-0.525
10	H	0.249
11	H	0.185
12	H	0.184
13	H	0.184
14	H	0.249
15	H	0.429

	x	y	z	Total
	-1.317	-2.184	0.000	2.551
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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