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	hartrees
Energy at 0K	-420.855229
Energy at 298.15K	-420.862309
Nuclear repulsion energy	403.924285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3633	95.60
2	A'	3228	3112	2.49
3	A'	3220	3105	4.61
4	A'	3206	3091	15.19
5	A'	3196	3082	12.21
6	A'	3185	3071	0.41
7	A'	1790	1726	383.40
8	A'	1651	1592	19.10
9	A'	1630	1572	5.58
10	A'	1529	1474	2.34
11	A'	1485	1432	15.41
12	A'	1371	1322	128.55
13	A'	1363	1315	22.22
14	A'	1344	1296	1.92
15	A'	1211	1167	64.44
16	A'	1190	1148	163.94
17	A'	1186	1144	2.29
18	A'	1119	1079	51.57
19	A'	1095	1056	88.77
20	A'	1047	1009	16.60
21	A'	1016	980	0.71
22	A'	775	747	8.73
23	A'	635	612	49.87
24	A'	630	607	0.73
25	A'	496	479	6.09
26	A'	383	369	5.22
27	A'	215	207	1.54
28	A"	1014	978	0.04
29	A"	999	963	0.05
30	A"	961	926	1.61
31	A"	866	835	0.05
32	A"	819	790	0.24
33	A"	728	702	142.24
34	A"	698	673	4.92
35	A"	596	575	70.64
36	A"	435	420	10.18
37	A"	415	400	0.49
38	A"	160	154	0.68
39	A"	66	64	1.04

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.284	-0.343
C3	1.436	-1.728
C4	0.308	-2.556
C5	-0.973	-1.995
C6	-1.131	-0.609
C7	-0.112	1.705
O8	0.828	2.477
O9	-1.398	2.147
H10	2.145	0.317
H11	2.431	-2.163
H12	0.427	-3.635
H13	-1.848	-2.638
H14	-2.121	-0.168
H15	-1.356	3.117

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4032	2.4221	2.7948	2.4215	1.4034	1.4870	2.4021	2.3787	2.1475	3.4061	3.8811	3.4054	2.1568	3.1969
C2	1.4032		1.3938	2.4188	2.7977	2.4299	2.4786	2.8561	3.6595	1.0848	2.1517	3.4024	3.8836	3.4101	4.3524
C3	2.4221	1.3938		1.3991	2.4241	2.8006	3.7662	4.2487	4.8008	2.1650	1.0859	2.1576	3.4083	3.8845	5.5924
C4	2.7948	2.4188	1.3991		1.3983	2.4208	4.2812	5.0593	5.0022	3.4102	2.1590	1.0863	2.1580	3.4061	5.9119
C5	2.4215	2.7977	2.4241	1.3983		1.3953	3.7990	4.8213	4.1637	3.8824	3.4083	2.1566	1.0859	2.1579	5.1269
C6	1.4034	2.4299	2.8006	2.4208	1.3953		2.5281	3.6552	2.7685	3.4046	3.8864	3.4040	2.1522	1.0840	3.7330
C7	1.4870	2.4786	3.7662	4.2812	3.7990	2.5281		1.2169	1.3594	2.6500	4.6296	5.3674	4.6770	2.7466	1.8819
O8	2.4021	2.8561	4.2487	5.0593	4.8213	3.6552	1.2169		2.2508	2.5293	4.9092	6.1253	5.7729	3.9619	2.2764
O9	2.3787	3.6595	4.8008	5.0022	4.1637	2.7685	1.3594	2.2508		3.9877	5.7653	6.0633	4.8058	2.4251	0.9716
H10	2.1475	1.0848	2.1650	3.4102	3.8824	3.4046	2.6500	2.5293	3.9877		2.4972	4.3100	4.9683	4.2941	4.4832
H11	3.4061	2.1517	1.0859	2.1590	3.4083	3.8864	4.6296	4.9092	5.7653	2.4972		2.4864	4.3057	4.9704	6.4983
H12	3.8811	3.4024	2.1576	1.0863	2.1566	3.4040	5.3674	6.1253	6.0633	4.3100	2.4864		2.4845	4.3031	6.9841
H13	3.4054	3.8836	3.4083	2.1580	1.0859	2.1522	4.6770	5.7729	4.8058	4.9683	4.3057	2.4845		2.4849	5.7763
H14	2.1568	3.4101	3.8845	3.4061	2.1579	1.0840	2.7466	3.9619	2.4251	4.2941	4.9704	4.3031	2.4849		3.3734
H15	3.1969	4.3524	5.5924	5.9119	5.1269	3.7330	1.8819	2.2764	0.9716	4.4832	6.4983	6.9841	5.7763	3.3734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.992	C1	C2	H10	118.787
C1	C6	C5	119.818	C1	C6	H14	119.695
C1	C7	O8	125.039	C1	C7	O9	113.293
C2	C1	C6	119.951	C2	C1	C7	118.067
C2	C3	C4	120.001	C2	C3	H11	119.884
C3	C2	H10	121.222	C3	C4	C5	120.121
C3	C4	H12	119.956	C4	C3	H11	120.116
C4	C5	C6	120.117	C4	C5	H13	120.085
C5	C4	H12	119.923	C5	C6	H14	120.487
C6	C1	C7	121.982	C6	C5	H13	119.797
C7	O9	H15	106.484	O8	C7	O9	121.668

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

using model chemistry: B3LYP/6-31+G**

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	0.029
2	C	-0.194
3	C	-0.150
4	C	-0.106
5	C	-0.190
6	C	-0.041
7	C	0.528
8	O	-0.490
9	O	-0.479
10	H	0.160
11	H	0.133
12	H	0.131
13	H	0.132
14	H	0.152
15	H	0.385

	x	y	z	Total
	-1.195	-1.817	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	14.076	-0.201	0.000
y	-0.201	17.397	0.000
z	0.000	0.000	7.169

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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