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	hartrees
Energy at 0K	-420.682045
Energy at 298.15K	-420.688895
HF Energy	-420.682045
Nuclear repulsion energy	400.948115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3506	41.72
2	A'	3149	3123	4.29
3	A'	3141	3116	6.98
4	A'	3123	3097	27.60
5	A'	3112	3087	19.04
6	A'	3100	3075	0.37
7	A'	1732	1718	251.37
8	A'	1598	1585	15.61
9	A'	1578	1565	4.62
10	A'	1494	1482	0.62
11	A'	1452	1440	12.04
12	A'	1339	1328	24.13
13	A'	1336	1325	54.25
14	A'	1316	1306	5.99
15	A'	1186	1177	37.21
16	A'	1167	1157	14.53
17	A'	1162	1153	178.56
18	A'	1086	1077	11.27
19	A'	1057	1048	126.87
20	A'	1020	1012	22.54
21	A'	990	982	0.95
22	A'	749	743	5.35
23	A'	616	611	7.41
24	A'	613	608	38.35
25	A'	479	475	6.13
26	A'	373	370	5.23
27	A'	210	208	1.21
28	A"	969	961	0.15
29	A"	943	936	0.18
30	A"	920	912	1.31
31	A"	838	831	0.07
32	A"	787	781	0.92
33	A"	704	698	114.51
34	A"	684	678	1.24
35	A"	602	597	52.94
36	A"	424	421	5.49
37	A"	403	399	0.42
38	A"	154	153	0.37
39	A"	67	66	0.77

Atom	x (Å)	y (Å)
C1	0.000	0.226
C2	1.282	-0.368
C3	1.412	-1.765
C4	0.263	-2.580
C5	-1.017	-1.994
C6	-1.151	-0.595
C7	-0.080	1.728
O8	0.890	2.475
O9	-1.368	2.186
H10	2.160	0.281
H11	2.406	-2.220
H12	0.365	-3.669
H13	-1.909	-2.626
H14	-2.141	-0.137
H15	-1.313	3.165

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4122	2.4407	2.8178	2.4411	1.4133	1.5047	2.4189	2.3901	2.1604	3.4308	3.9118	3.4314	2.1717	3.2192
C2	1.4122		1.4036	2.4355	2.8153	2.4431	2.4994	2.8692	3.6795	1.0918	2.1669	3.4263	3.9087	3.4306	4.3830
C3	2.4407	1.4036		1.4085	2.4394	2.8176	3.7987	4.2719	4.8308	2.1787	1.0933	2.1727	3.4305	3.9087	5.6331
C4	2.8178	2.4355	1.4085		1.4075	2.4373	4.3218	5.0934	5.0369	3.4326	2.1734	1.0939	2.1723	3.4278	5.9570
C5	2.4411	2.8153	2.4394	1.4075		1.4055	3.8380	4.8583	4.1941	3.9069	3.4304	2.1716	1.0934	2.1710	5.1670
C6	1.4133	2.4431	2.8176	2.4373	1.4055		2.5578	3.6861	2.7887	3.4245	3.9109	3.4279	2.1680	1.0910	3.7629
C7	1.5047	2.4994	3.7987	4.3218	3.8380	2.5578		1.2242	1.3666	2.6666	4.6657	5.4156	4.7225	2.7796	1.8932
O8	2.4189	2.8692	4.2719	5.0934	4.8583	3.6861	1.2242		2.2764	2.5345	4.9332	6.1662	5.8181	4.0011	2.3089
O9	2.3901	3.6795	4.8308	5.0369	4.1941	2.7887	1.3666	2.2764		4.0089	5.8010	6.1058	4.8418	2.4478	0.9806
H10	2.1604	1.0918	2.1787	3.4326	3.9069	3.4245	2.6666	2.5345	4.0089		2.5130	4.3388	5.0003	4.3212	4.5141
H11	3.4308	2.1669	1.0933	2.1734	3.4304	3.9109	4.6657	4.9332	5.8010	2.5130		2.5035	4.3342	5.0020	6.5443
H12	3.9118	3.4263	2.1727	1.0939	2.1716	3.4279	5.4156	6.1662	6.1058	4.3388	2.5035		2.5018	4.3312	7.0369
H13	3.4314	3.9087	3.4305	2.1723	1.0934	2.1680	4.7225	5.8181	4.8418	5.0003	4.3342	2.5018		2.4999	5.8211
H14	2.1717	3.4306	3.9087	3.4278	2.1710	1.0910	2.7796	4.0011	2.4478	4.3212	5.0020	4.3312	2.4999		3.4037
H15	3.2192	4.3830	5.6331	5.9570	5.1670	3.7629	1.8932	2.3089	0.9806	4.5141	6.5443	7.0369	5.8211	3.4037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.173	C1	C2	H10	118.702
C1	C6	C5	119.993	C1	C6	H14	119.707
C1	C7	O8	124.522	C1	C7	O9	112.609
C2	C1	C6	119.682	C2	C1	C7	117.893
C2	C3	C4	120.007	C2	C3	H11	119.897
C3	C2	H10	121.125	C3	C4	C5	120.050
C3	C4	H12	119.986	C4	C3	H11	120.096
C4	C5	C6	120.095	C4	C5	H13	120.073
C5	C4	H12	119.964	C5	C6	H14	120.301
C6	C1	C7	122.425	C6	C5	H13	119.832
C7	O9	H15	106.365	O8	C7	O9	122.869

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

using model chemistry: BLYP/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	0.130
2	C	-0.140
3	C	-0.107
4	C	-0.090
5	C	-0.105
6	C	-0.148
7	C	0.469
8	O	-0.447
9	O	-0.541
10	H	0.133
11	H	0.111
12	H	0.110
13	H	0.110
14	H	0.130
15	H	0.387

	x	y	z	Total
	-1.110	-1.496	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	12.954	-0.399	0.000
y	-0.399	16.716	0.000
z	0.000	0.000	4.127

<r²>	334.863
(<r²>)^1/2	18.299

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

using model chemistry: BLYP/6-31G*

States and conformations

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