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	hartrees
Energy at 0K	-420.710439
Energy at 298.15K	-420.717614
HF Energy	-420.710439
Nuclear repulsion energy	405.294806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3674	108.66
2	A'	3261	3106	1.99
3	A'	3248	3094	11.86
4	A'	3236	3083	6.58
5	A'	3227	3074	10.61
6	A'	3214	3062	1.96
7	A'	1844	1757	399.43
8	A'	1687	1607	16.69
9	A'	1667	1588	5.64
10	A'	1548	1474	5.26
11	A'	1502	1430	16.59
12	A'	1403	1337	174.73
13	A'	1368	1304	9.59
14	A'	1351	1287	1.52
15	A'	1227	1169	150.40
16	A'	1208	1151	94.45
17	A'	1196	1139	1.74
18	A'	1144	1090	57.62
19	A'	1116	1063	37.84
20	A'	1061	1010	12.70
21	A'	1027	979	0.67
22	A'	787	750	12.89
23	A'	644	614	53.82
24	A'	635	605	0.09
25	A'	503	479	5.60
26	A'	388	370	5.10
27	A'	220	210	1.62
28	A"	1027	979	0.06
29	A"	1018	970	0.57
30	A"	969	923	1.94
31	A"	876	835	0.00
32	A"	826	787	0.03
33	A"	733	698	145.98
34	A"	703	670	16.38
35	A"	604	575	68.91
36	A"	436	415	10.21
37	A"	417	397	0.68
38	A"	158	151	0.85
39	A"	65	62	1.22

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.277	-0.350
C3	1.422	-1.733
C4	0.292	-2.550
C5	-0.982	-1.985
C6	-1.132	-0.602
C7	-0.103	1.700
O8	0.837	2.464
O9	-1.375	2.157
H10	2.141	0.306
H11	2.413	-2.174
H12	0.406	-3.630
H13	-1.859	-2.623
H14	-2.120	-0.157
H15	-1.321	3.123

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3977	2.4132	2.7830	2.4113	1.3978	1.4864	2.3976	2.3775	2.1424	3.3971	3.8683	3.3950	2.1524	3.1923
C2	1.3977		1.3896	2.4101	2.7880	2.4224	2.4719	2.8490	3.6498	1.0845	2.1482	3.3929	3.8733	3.4022	4.3382
C3	2.4132	1.3896		1.3942	2.4164	2.7927	3.7562	4.2374	4.7906	2.1614	1.0851	2.1519	3.3998	3.8761	5.5771
C4	2.7830	2.4101	1.3942		1.3936	2.4131	4.2688	5.0439	4.9937	3.4018	2.1537	1.0854	2.1530	3.3980	5.8986
C5	2.4113	2.7880	2.4164	1.3936		1.3909	3.7886	4.8066	4.1607	3.8724	3.3997	2.1515	1.0853	2.1537	5.1197
C6	1.3978	2.4224	2.7927	2.4131	1.3909		2.5222	3.6444	2.7700	3.3964	3.8777	3.3954	2.1476	1.0834	3.7306
C7	1.4864	2.4719	3.7562	4.2688	3.7886	2.5222		1.2112	1.3515	2.6417	4.6194	5.3541	4.6665	2.7413	1.8734
O8	2.3976	2.8490	4.2374	5.0439	4.8066	3.6444	1.2112		2.2330	2.5217	4.8986	6.1091	5.7577	3.9509	2.2566
O9	2.3775	3.6498	4.7906	4.9937	4.1607	2.7700	1.3515	2.2330		3.9732	5.7536	6.0543	4.8045	2.4305	0.9679
H10	2.1424	1.0845	2.1614	3.4018	3.8724	3.3964	2.6417	2.5217	3.9732		2.4945	4.3008	4.9576	4.2852	4.4637
H11	3.3971	2.1482	1.0851	2.1537	3.3997	3.8777	4.6194	4.8986	5.7536	2.4945		2.4795	4.2959	4.9611	6.4811
H12	3.8683	3.3929	2.1519	1.0854	2.1515	3.3954	5.3541	6.1091	6.0543	4.3008	2.4795		2.4787	4.2941	6.9703
H13	3.3950	3.8733	3.3998	2.1530	1.0853	2.1476	4.6665	5.7577	4.8045	4.9576	4.2959	2.4787		2.4802	5.7716
H14	2.1524	3.4022	3.8761	3.3980	2.1537	1.0834	2.7413	3.9509	2.4305	4.2852	4.9611	4.2941	2.4802		3.3757
H15	3.1923	4.3382	5.5771	5.8986	5.1197	3.7306	1.8734	2.2566	0.9679	4.4637	6.4811	6.9703	5.7716	3.3757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.944	C1	C2	H10	118.792
C1	C6	C5	119.693	C1	C6	H14	119.793
C1	C7	O8	125.133	C1	C7	O9	113.724
C2	C1	C6	120.116	C2	C1	C7	117.948
C2	C3	C4	119.934	C2	C3	H11	119.965
C3	C2	H10	121.264	C3	C4	C5	120.174
C3	C4	H12	119.907	C4	C3	H11	120.101
C4	C5	C6	120.139	C4	C5	H13	120.071
C5	C4	H12	119.920	C5	C6	H14	120.514
C6	C1	C7	121.936	C6	C5	H13	119.790
C7	O9	H15	106.578	O8	C7	O9	121.143

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.007
2	C	-0.169
3	C	-0.191
4	C	-0.148
5	C	-0.224
6	C	-0.016
7	C	0.486
8	O	-0.491
9	O	-0.486
10	H	0.188
11	H	0.163
12	H	0.161
13	H	0.161
14	H	0.180
15	H	0.395

	x	y	z	Total
	-1.258	-1.709	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	13.733	-0.106	0.000
y	-0.106	16.631	0.000
z	0.000	0.000	7.020

<r²>	329.255
(<r²>)^1/2	18.145

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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