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	hartrees
Energy at 0K	-420.807323
Energy at 298.15K	-420.814226
Nuclear repulsion energy	401.799863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3604	57.58
2	A'	3132	3119	3.43
3	A'	3122	3110	7.39
4	A'	3108	3095	21.81
5	A'	3097	3085	16.07
6	A'	3086	3074	0.32
7	A'	1715	1708	279.50
8	A'	1580	1574	15.93
9	A'	1560	1554	5.59
10	A'	1475	1469	0.67
11	A'	1437	1431	13.32
12	A'	1320	1315	52.02
13	A'	1317	1312	13.65
14	A'	1304	1299	6.55
15	A'	1176	1171	36.38
16	A'	1158	1153	5.34
17	A'	1150	1145	178.16
18	A'	1077	1073	9.90
19	A'	1044	1040	150.85
20	A'	1014	1010	34.97
21	A'	989	985	0.16
22	A'	748	745	5.48
23	A'	619	616	33.06
24	A'	616	614	12.17
25	A'	480	478	6.31
26	A'	373	371	4.71
27	A'	210	209	1.20
28	A"	977	973	0.07
29	A"	956	952	0.09
30	A"	924	920	1.25
31	A"	834	831	0.07
32	A"	792	789	0.38
33	A"	702	699	121.72
34	A"	685	683	8.19
35	A"	586	583	55.34
36	A"	421	419	8.65
37	A"	401	399	0.62
38	A"	151	151	0.75
39	A"	67	67	0.77

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.286	-0.354
C3	1.431	-1.745
C4	0.293	-2.570
C5	-0.990	-1.999
C6	-1.140	-0.607
C7	-0.096	1.716
O8	0.853	2.484
O9	-1.398	2.167
H10	2.153	0.306
H11	2.427	-2.188
H12	0.407	-3.655
H13	-1.872	-2.640
H14	-2.131	-0.157
H15	-1.330	3.143

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4099	2.4339	2.8087	2.4330	1.4103	1.4957	2.4161	2.3938	2.1546	3.4219	3.8996	3.4211	2.1650	3.2082
C2	1.4099		1.3989	2.4281	2.8081	2.4395	2.4894	2.8709	3.6822	1.0894	2.1603	3.4160	3.8987	3.4232	4.3673
C3	2.4339	1.3989		1.4049	2.4337	2.8120	3.7835	4.2687	4.8277	2.1746	1.0905	2.1668	3.4219	3.9003	5.6141
C4	2.8087	2.4281	1.4049		1.4041	2.4309	4.3037	5.0848	5.0295	3.4246	2.1679	1.0909	2.1666	3.4206	5.9391
C5	2.4330	2.8081	2.4337	1.4041		1.4007	3.8211	4.8470	4.1859	3.8973	3.4222	2.1657	1.0906	2.1672	5.1536
C6	1.4103	2.4395	2.8120	2.4309	1.4007		2.5464	3.6775	2.7853	3.4172	3.9025	3.4182	2.1611	1.0883	3.7546
C7	1.4957	2.4894	3.7835	4.3037	3.8211	2.5464		1.2210	1.3772	2.6550	4.6491	5.3945	4.7040	2.7658	1.8860
O8	2.4161	2.8709	4.2687	5.0848	4.8470	3.6775	1.2210		2.2730	2.5367	4.9305	6.1551	5.8035	3.9851	2.2798
O9	2.3938	3.6822	4.8277	5.0295	4.1859	2.7853	1.3772	2.2730		4.0089	5.7965	6.0949	4.8301	2.4369	0.9788
H10	2.1546	1.0894	2.1746	3.4246	3.8973	3.4172	2.6550	2.5367	4.0089		2.5092	4.3286	4.9879	4.3093	4.4921
H11	3.4219	2.1603	1.0905	2.1679	3.4222	3.9025	4.6491	4.9305	5.7965	2.5092		2.4969	4.3231	4.9908	6.5223
H12	3.8996	3.4160	2.1668	1.0909	2.1657	3.4182	5.3945	6.1551	6.0949	4.3286	2.4969		2.4944	4.3215	7.0163
H13	3.4211	3.8987	3.4219	2.1666	1.0906	2.1611	4.7040	5.8035	4.8301	4.9879	4.3231	2.4944		2.4964	5.8086
H14	2.1650	3.4232	3.9003	3.4206	2.1672	1.0883	2.7658	3.9851	2.4369	4.3093	4.9908	4.3215	2.4964		3.3963
H15	3.2082	4.3673	5.6141	5.9391	5.1536	3.7546	1.8860	2.2798	0.9788	4.4921	6.5223	7.0163	5.8086	3.3963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.115	C1	C2	H10	118.539
C1	C6	C5	119.883	C1	C6	H14	119.552
C1	C7	O8	125.271	C1	C7	O9	112.800
C2	C1	C6	119.765	C2	C1	C7	117.878
C2	C3	C4	119.999	C2	C3	H11	119.898
C3	C2	H10	121.346	C3	C4	C5	120.085
C3	C4	H12	119.977	C4	C3	H11	120.103
C4	C5	C6	120.152	C4	C5	H13	120.036
C5	C4	H12	119.937	C5	C6	H14	120.565
C6	C1	C7	122.357	C6	C5	H13	119.811
C7	O9	H15	105.100	O8	C7	O9	121.929

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

using model chemistry: BLYP/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	-0.192
2	C	-0.020
3	C	-0.090
4	C	-0.064
5	C	-0.091
6	C	-0.013
7	C	0.358
8	O	-0.301
9	O	-0.310
10	H	0.103
11	H	0.093
12	H	0.093
13	H	0.092
14	H	0.100
15	H	0.241

	x	y	z	Total
	-1.103	-1.513	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	13.577	-0.465	0.000
y	-0.465	17.262	0.000
z	0.000	0.000	5.196

<r²>	334.394
(<r²>)^1/2	18.286

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

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

States and conformations

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