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	hartrees
Energy at 0K	-420.660422
Energy at 298.15K	-420.667492
Nuclear repulsion energy	404.985028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3571	81.15
2	A'	3240	3100	3.13
3	A'	3235	3095	5.45
4	A'	3220	3081	18.18
5	A'	3210	3071	13.20
6	A'	3198	3059	0.39
7	A'	1839	1759	302.34
8	A'	1675	1602	18.24
9	A'	1654	1583	4.34
10	A'	1544	1477	2.63
11	A'	1499	1434	18.36
12	A'	1406	1345	140.19
13	A'	1388	1328	4.43
14	A'	1349	1290	5.17
15	A'	1227	1174	157.63
16	A'	1202	1150	107.63
17	A'	1194	1143	0.50
18	A'	1138	1088	49.45
19	A'	1109	1061	39.99
20	A'	1058	1012	9.78
21	A'	1019	975	1.09
22	A'	781	747	12.45
23	A'	637	609	54.32
24	A'	628	601	0.05
25	A'	498	477	5.79
26	A'	383	367	5.50
27	A'	213	203	1.43
28	A"	1011	967	0.10
29	A"	988	946	0.12
30	A"	957	916	1.55
31	A"	868	830	0.06
32	A"	820	784	0.00
33	A"	732	700	142.07
34	A"	705	674	5.18
35	A"	618	591	62.39
36	A"	434	415	7.24
37	A"	413	395	0.41
38	A"	159	152	0.62
39	A"	68	65	0.96

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.269	-0.369
C3	1.392	-1.754
C4	0.249	-2.554
C5	-1.017	-1.969
C6	-1.145	-0.583
C7	-0.072	1.704
O8	0.888	2.446
O9	-1.341	2.174
H10	2.142	0.277
H11	2.378	-2.210
H12	0.345	-3.637
H13	-1.906	-2.594
H14	-2.127	-0.120
H15	-1.257	3.144

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3993	2.4163	2.7870	2.4150	1.3996	1.4842	2.3952	2.3686	2.1424	3.4013	3.8742	3.4001	2.1542	3.1814
C2	1.3993		1.3902	2.4118	2.7903	2.4236	2.4686	2.8404	3.6435	1.0858	2.1498	3.3965	3.8771	3.4048	4.3266
C3	2.4163	1.3902		1.3957	2.4189	2.7945	3.7547	4.2296	4.7848	2.1643	1.0868	2.1551	3.4038	3.8796	5.5681
C4	2.7870	2.4118	1.3957		1.3951	2.4149	4.2704	5.0410	4.9886	3.4056	2.1569	1.0872	2.1557	3.4016	5.8940
C5	2.4150	2.7903	2.4189	1.3951		1.3919	3.7924	4.8083	4.1556	3.8758	3.4041	2.1543	1.0868	2.1562	5.1183
C6	1.3996	2.4236	2.7945	2.4149	1.3919		2.5260	3.6480	2.7639	3.3977	3.8813	3.3989	2.1502	1.0851	3.7284
C7	1.4842	2.4686	3.7547	4.2704	3.7924	2.5260		1.2135	1.3528	2.6340	4.6179	5.3576	4.6728	2.7476	1.8649
O8	2.3952	2.8404	4.2296	5.0410	4.8083	3.6480	1.2135		2.2452	2.5054	4.8888	6.1075	5.7627	3.9591	2.2560
O9	2.3686	3.6435	4.7848	4.9886	4.1556	2.7639	1.3528	2.2452		3.9657	5.7491	6.0511	4.8015	2.4253	0.9733
H10	2.1424	1.0858	2.1643	3.4056	3.8758	3.3977	2.6340	2.5054	3.9657		2.4982	4.3067	4.9626	4.2871	4.4467
H11	3.4013	2.1498	1.0868	2.1569	3.4041	3.8813	4.6179	4.8888	5.7491	2.4982		2.4838	4.3017	4.9664	6.4717
H12	3.8742	3.3965	2.1551	1.0872	2.1543	3.3989	5.3576	6.1075	6.0511	4.3067	2.4838		2.4817	4.2992	6.9681
H13	3.4001	3.8771	3.4038	2.1557	1.0868	2.1502	4.6728	5.7627	4.8015	4.9626	4.3017	2.4817		2.4836	5.7744
H14	2.1542	3.4048	3.8796	3.4016	2.1562	1.0851	2.7476	3.9591	2.4253	4.2871	4.9664	4.2992	2.4836		3.3779
H15	3.1814	4.3266	5.5681	5.8940	5.1183	3.7284	1.8649	2.2560	0.9733	4.4467	6.4717	6.9681	5.7744	3.3779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.040	C1	C2	H10	118.566
C1	C6	C5	119.791	C1	C6	H14	119.687
C1	C7	O8	124.905	C1	C7	O9	113.132
C2	C1	C6	119.976	C2	C1	C7	117.741
C2	C3	C4	119.927	C2	C3	H11	119.935
C3	C2	H10	121.395	C3	C4	C5	120.164
C3	C4	H12	119.932	C4	C3	H11	120.138
C4	C5	C6	120.103	C4	C5	H13	120.070
C5	C4	H12	119.905	C5	C6	H14	120.522
C6	C1	C7	122.283	C6	C5	H13	119.828
C7	O9	H15	105.428	O8	C7	O9	121.964

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

using model chemistry: B3PW91/6-31G*

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	0.022
2	C	-0.174
3	C	-0.172
4	C	-0.149
5	C	-0.171
6	C	-0.178
7	C	0.562
8	O	-0.480
9	O	-0.595
10	H	0.199
11	H	0.173
12	H	0.172
13	H	0.172
14	H	0.195
15	H	0.426

	x	y	z	Total
	-1.217	-1.469	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	12.468	-0.220	0.000
y	-0.220	15.671	0.000
z	0.000	0.000	4.124

<r²>	328.597
(<r²>)^1/2	18.127

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

using model chemistry: B3PW91/6-31G*

States and conformations

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