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	hartrees
Energy at 0K	-418.062720
Energy at 298.15K	-418.070041
HF Energy	-418.062720
Nuclear repulsion energy	405.010452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3435	48.16
2	A'	3266	3146	1.12
3	A'	3248	3129	7.01
4	A'	3237	3119	5.45
5	A'	3228	3110	7.48
6	A'	3216	3098	0.36
7	A'	1795	1729	205.42
8	A'	1661	1600	14.58
9	A'	1640	1580	5.22
10	A'	1551	1494	2.40
11	A'	1515	1459	19.35
12	A'	1421	1369	110.92
13	A'	1381	1331	7.49
14	A'	1366	1316	3.66
15	A'	1243	1198	8.14
16	A'	1233	1188	0.88
17	A'	1207	1163	130.87
18	A'	1132	1090	24.74
19	A'	1092	1052	187.58
20	A'	1069	1029	29.08
21	A'	1046	1008	4.23
22	A'	789	760	4.22
23	A'	660	635	0.24
24	A'	641	617	52.28
25	A'	507	488	6.14
26	A'	395	381	8.77
27	A'	217	209	1.21
28	A"	1060	1021	0.22
29	A"	1036	998	0.13
30	A"	994	957	2.87
31	A"	893	861	0.02
32	A"	851	820	0.20
33	A"	743	715	147.42
34	A"	739	711	32.53
35	A"	605	583	100.95
36	A"	444	428	13.90
37	A"	432	417	3.57
38	A"	166	160	1.97
39	A"	99	95	0.54

Atom	x (Å)	y (Å)
C1	0.000	0.228
C2	1.292	-0.293
C3	1.477	-1.669
C4	0.371	-2.520
C5	-0.921	-1.993
C6	-1.110	-0.615
C7	-0.148	1.679
O8	0.784	2.487
O9	-1.473	2.037
H10	2.129	0.395
H11	2.480	-2.080
H12	0.516	-3.594
H13	-1.779	-2.655
H14	-2.101	-0.182
H15	-1.503	3.025

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3932	2.4050	2.7728	2.4045	1.3943	1.4579	2.3906	2.3330	2.1358	3.3882	3.8569	3.3881	2.1410	3.1744
C2	1.3932		1.3888	2.4095	2.7904	2.4234	2.4413	2.8256	3.6162	1.0836	2.1460	3.3910	3.8740	3.3951	4.3377
C3	2.4050	1.3888		1.3954	2.4201	2.7937	3.7216	4.2134	4.7377	2.1646	1.0836	2.1515	3.4018	3.8756	5.5600
C4	2.7728	2.4095	1.3954		1.3951	2.4121	4.2302	5.0232	4.9158	3.4037	2.1546	1.0842	2.1536	3.4025	5.8520
C5	2.4045	2.7904	2.4201	1.3951		1.3902	3.7521	4.7931	4.0677	3.8735	3.4023	2.1512	1.0837	2.1617	5.0509
C6	1.3943	2.4234	2.7937	2.4121	1.3902		2.4879	3.6348	2.6775	3.3931	3.8774	3.3932	2.1467	1.0821	3.6611
C7	1.4579	2.4413	3.7216	4.2302	3.7521	2.4879		1.2334	1.3734	2.6140	4.5862	5.3143	4.6309	2.6979	1.9098
O8	2.3906	2.8256	4.2134	5.0232	4.7931	3.6348	1.2334		2.3020	2.4870	4.8714	6.0865	5.7454	3.9304	2.3495
O9	2.3330	3.6162	4.7377	4.9158	4.0677	2.6775	1.3734	2.3020		3.9594	5.7081	5.9722	4.7026	2.3062	0.9877
H10	2.1358	1.0836	2.1646	3.4037	3.8735	3.3931	2.6140	2.4870	3.9594		2.4995	4.3027	4.9572	4.2697	4.4841
H11	3.3882	2.1460	1.0836	2.1546	3.4023	3.8774	4.5862	4.8714	5.7081	2.4995		2.4802	4.2973	4.9592	6.4745
H12	3.8569	3.3910	2.1515	1.0842	2.1512	3.3932	5.3143	6.0865	5.9722	4.3027	2.4802		2.4786	4.3002	6.9194
H13	3.3881	3.8740	3.4018	2.1536	1.0837	2.1467	4.6309	5.7454	4.7026	4.9572	4.2973	2.4786		2.4947	5.6866
H14	2.1410	3.3951	3.8756	3.4025	2.1617	1.0821	2.6979	3.9304	2.3062	4.2697	4.9592	4.3002	2.4947		3.2617
H15	3.1744	4.3377	5.5600	5.8520	5.0509	3.6611	1.9098	2.3495	0.9877	4.4841	6.4745	6.9194	5.6866	3.2617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.651	C1	C2	H10	118.626
C1	C6	C5	119.432	C1	C6	H14	119.131
C1	C7	O8	125.113	C1	C7	O9	110.940
C2	C1	C6	120.779	C2	C1	C7	117.787
C2	C3	C4	119.861	C2	C3	H11	119.943
C3	C2	H10	121.722	C3	C4	C5	120.281
C3	C4	H12	119.858	C4	C3	H11	120.196
C4	C5	C6	119.995	C4	C5	H13	120.117
C5	C4	H12	119.861	C5	C6	H14	121.438
C6	C1	C7	121.434	C6	C5	H13	119.888
C7	O9	H15	106.832	O8	C7	O9	123.948

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

using model chemistry: HSEh1PBE/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	-0.138
2	C	-0.184
3	C	-0.219
4	C	-0.208
5	C	-0.217
6	C	-0.197
7	C	0.685
8	O	-0.503
9	O	-0.586
10	H	0.249
11	H	0.228
12	H	0.228
13	H	0.227
14	H	0.249
15	H	0.385

	x	y	z	Total
	-1.159	-1.192	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	11.705	-0.331	0.000
y	-0.331	14.657	0.000
z	0.000	0.000	2.920

<r²>	327.324
(<r²>)^1/2	18.092

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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