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	hartrees
Energy at 0K	-418.342549
Energy at 298.15K	-418.349820
Nuclear repulsion energy	404.226173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3408	43.36
2	A'	3253	3126	1.20
3	A'	3236	3110	6.08
4	A'	3224	3099	7.82
5	A'	3214	3089	8.74
6	A'	3202	3077	0.35
7	A'	1774	1705	199.11
8	A'	1647	1583	14.18
9	A'	1626	1563	5.23
10	A'	1543	1483	2.32
11	A'	1507	1448	17.87
12	A'	1409	1354	102.23
13	A'	1376	1322	7.78
14	A'	1354	1301	3.60
15	A'	1238	1190	5.41
16	A'	1230	1182	0.65
17	A'	1198	1152	135.74
18	A'	1125	1081	18.74
19	A'	1081	1039	188.23
20	A'	1062	1021	35.32
21	A'	1038	998	5.78
22	A'	782	752	3.83
23	A'	656	630	0.29
24	A'	637	612	51.15
25	A'	502	483	6.19
26	A'	392	376	8.52
27	A'	215	207	1.15
28	A"	1052	1011	0.23
29	A"	1028	989	0.15
30	A"	986	948	2.93
31	A"	887	852	0.02
32	A"	844	812	0.35
33	A"	738	709	153.99
34	A"	734	705	23.41
35	A"	601	578	99.39
36	A"	441	424	14.12
37	A"	429	413	3.31
38	A"	166	159	1.95
39	A"	97	93	0.55

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.271	-0.361
C3	1.401	-1.746
C4	0.257	-2.550
C5	-1.013	-1.967
C6	-1.146	-0.580
C7	-0.066	1.693
O8	0.899	2.454
O9	-1.366	2.151
H10	2.135	0.295
H11	2.385	-2.200
H12	0.356	-3.630
H13	-1.897	-2.596
H14	-2.120	-0.108
H15	-1.344	3.144

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3974	2.4132	2.7810	2.4098	1.3975	1.4753	2.4084	2.3657	2.1359	3.3975	3.8661	3.3950	2.1455	3.2186
C2	1.3974		1.3908	2.4120	2.7923	2.4271	2.4513	2.8394	3.6419	1.0842	2.1501	3.3948	3.8770	3.4008	4.3730
C3	2.4132	1.3908		1.3976	2.4237	2.8005	3.7388	4.2295	4.7789	2.1685	1.0845	2.1544	3.4051	3.8829	5.6073
C4	2.7810	2.4120	1.3976		1.3975	2.4181	4.2551	5.0445	4.9730	3.4080	2.1567	1.0851	2.1544	3.4076	5.9146
C5	2.4098	2.7923	2.4237	1.3975		1.3931	3.7807	4.8167	4.1333	3.8760	3.4064	2.1543	1.0847	2.1634	5.1220
C6	1.3975	2.4271	2.8005	2.4181	1.3931		2.5168	3.6589	2.7403	3.3953	3.8851	3.3998	2.1512	1.0825	3.7298
C7	1.4753	2.4513	3.7388	4.2551	3.7807	2.5168		1.2289	1.3775	2.6078	4.6009	5.3402	4.6637	2.7321	1.9330
O8	2.4084	2.8394	4.2295	5.0445	4.8167	3.6589	1.2289		2.2845	2.4879	4.8855	6.1082	5.7722	3.9598	2.3461
O9	2.3657	3.6419	4.7789	4.9730	4.1333	2.7403	1.3775	2.2845		3.9621	5.7447	6.0323	4.7770	2.3823	0.9934
H10	2.1359	1.0842	2.1685	3.4080	3.8760	3.3953	2.6078	2.4879	3.9621		2.5071	4.3090	4.9607	4.2740	4.4964
H11	3.3975	2.1501	1.0845	2.1567	3.4064	3.8851	4.6009	4.8855	5.7447	2.5071		2.4826	4.3004	4.9674	6.5165
H12	3.8661	3.3948	2.1544	1.0851	2.1543	3.3998	5.3402	6.1082	6.0323	4.3090	2.4826		2.4788	4.3053	6.9844
H13	3.3950	3.8770	3.4051	2.1544	1.0847	2.1512	4.6637	5.7722	4.7770	4.9607	4.3004	2.4788		2.4979	5.7672
H14	2.1455	3.4008	3.8829	3.4076	2.1634	1.0825	2.7321	3.9598	2.3823	4.2740	4.9674	4.3053	2.4979		3.3442
H15	3.2186	4.3730	5.6073	5.9146	5.1220	3.7298	1.9330	2.3461	0.9934	4.4964	6.5165	6.9844	5.7672	3.3442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.883	C1	C2	H10	118.246
C1	C6	C5	119.435	C1	C6	H14	119.248
C1	C7	O8	125.661	C1	C7	O9	111.997
C2	C1	C6	120.545	C2	C1	C7	117.126
C2	C3	C4	119.771	C2	C3	H11	120.094
C3	C2	H10	121.872	C3	C4	C5	120.256
C3	C4	H12	119.873	C4	C3	H11	120.135
C4	C5	C6	120.110	C4	C5	H13	119.911
C5	C4	H12	119.871	C5	C6	H14	121.318
C6	C1	C7	122.329	C6	C5	H13	119.979
C7	O9	H15	108.136	O8	C7	O9	122.342

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

using model chemistry: B3PW91/3-21G

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	-0.128
2	C	-0.183
3	C	-0.216
4	C	-0.205
5	C	-0.213
6	C	-0.198
7	C	0.670
8	O	-0.499
9	O	-0.578
10	H	0.247
11	H	0.225
12	H	0.225
13	H	0.224
14	H	0.246
15	H	0.383

	x	y	z	Total
	-1.172	-1.165	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	11.764	-0.284	0.000
y	-0.284	14.808	0.000
z	0.000	0.000	2.933

<r²>	328.553
(<r²>)^1/2	18.126

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

using model chemistry: B3PW91/3-21G

States and conformations

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