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	hartrees
Energy at 0K	-419.293873
Energy at 298.15K	-419.301231
HF Energy	-418.324847
Nuclear repulsion energy	407.713457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3631	130.26
2	A'	3371	3114	2.26
3	A'	3366	3110	3.61
4	A'	3349	3093	16.70
5	A'	3338	3084	12.67
6	A'	3325	3071	0.56
7	A'	1964	1814	387.55
8	A'	1781	1646	18.60
9	A'	1759	1625	4.98
10	A'	1636	1511	4.76
11	A'	1584	1463	26.20
12	A'	1491	1377	171.95
13	A'	1432	1323	4.79
14	A'	1369	1265	5.52
15	A'	1308	1208	231.94
16	A'	1276	1178	46.83
17	A'	1244	1149	3.44
18	A'	1204	1112	52.88
19	A'	1170	1081	21.88
20	A'	1113	1028	7.45
21	A'	1071	990	0.63
22	A'	825	762	16.52
23	A'	675	623	62.03
24	A'	661	611	0.06
25	A'	525	485	5.05
26	A'	404	373	6.28
27	A'	230	213	1.52
28	A"	1039	960	0.11
29	A"	1031	952	0.08
30	A"	1005	928	1.22
31	A"	922	852	0.04
32	A"	860	794	0.72
33	A"	776	716	173.32
34	A"	690	638	4.82
35	A"	629	581	75.97
36	A"	453	419	8.05
37	A"	433	400	0.42
38	A"	169	156	0.59
39	A"	65	60	1.09

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.269	-0.348
C3	1.411	-1.723
C4	0.287	-2.534
C5	-0.980	-1.971
C6	-1.127	-0.595
C7	-0.100	1.695
O8	0.838	2.445
O9	-1.364	2.140
H10	2.129	0.301
H11	2.396	-2.162
H12	0.398	-3.607
H13	-1.853	-2.604
H14	-2.108	-0.152
H15	-1.318	3.102

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3893	2.3987	2.7659	2.3974	1.3893	1.4816	2.3802	2.3575	2.1307	3.3764	3.8447	3.3750	2.1402	3.1719
C2	1.3893		1.3823	2.3970	2.7738	2.4093	2.4593	2.8257	3.6223	1.0770	2.1357	3.3739	3.8521	3.3832	4.3122
C3	2.3987	1.3823		1.3868	2.4040	2.7777	3.7371	4.2068	4.7562	2.1472	1.0782	2.1397	3.3809	3.8541	5.5432
C4	2.7659	2.3970	1.3868		1.3859	2.3997	4.2469	5.0093	4.9570	3.3811	2.1418	1.0788	2.1406	3.3778	5.8600
C5	2.3974	2.7738	2.4040	1.3859		1.3839	3.7704	4.7753	4.1291	3.8506	3.3811	2.1387	1.0783	2.1407	5.0843
C6	1.3893	2.4093	2.7777	2.3997	1.3839		2.5102	3.6197	2.7455	3.3773	3.8559	3.3760	2.1359	1.0764	3.7020
C7	1.4816	2.4593	3.7371	4.2469	3.7704	2.5102		1.2004	1.3396	2.6291	4.5943	5.3256	4.6428	2.7285	1.8609
O8	2.3802	2.8257	4.2068	5.0093	4.7753	3.6197	1.2004		2.2221	2.5027	4.8633	6.0679	5.7210	3.9270	2.2538
O9	2.3575	3.6223	4.7562	4.9570	4.1291	2.7455	1.3396	2.2221		3.9472	5.7133	6.0111	4.7694	2.4101	0.9628
H10	2.1307	1.0770	2.1472	3.3811	3.8506	3.3773	2.6291	2.5027	3.9472		2.4775	4.2745	4.9289	4.2614	4.4417
H11	3.3764	2.1357	1.0782	2.1418	3.3811	3.8559	4.5943	4.8633	5.7133	2.4775		2.4660	4.2716	4.9323	6.4424
H12	3.8447	3.3739	2.1397	1.0788	2.1387	3.3760	5.3256	6.0679	6.0111	4.2745	2.4660		2.4639	4.2682	6.9250
H13	3.3750	3.8521	3.3809	2.1406	1.0783	2.1359	4.6428	5.7210	4.7694	4.9289	4.2716	2.4639		2.4654	5.7309
H14	2.1402	3.3832	3.8541	3.3778	2.1407	1.0764	2.7285	3.9270	2.4101	4.2614	4.9323	4.2682	2.4654		3.3483
H15	3.1719	4.3122	5.5432	5.8600	5.0843	3.7020	1.8609	2.2538	0.9628	4.4417	6.4424	6.9250	5.7309	3.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.876	C1	C2	H10	118.981
C1	C6	C5	119.654	C1	C6	H14	119.917
C1	C7	O8	124.776	C1	C7	O9	113.268
C2	C1	C6	120.249	C2	C1	C7	117.849
C2	C3	C4	119.914	C2	C3	H11	119.944
C3	C2	H10	121.143	C3	C4	C5	120.225
C3	C4	H12	119.901	C4	C3	H11	120.142
C4	C5	C6	120.082	C4	C5	H13	120.090
C5	C4	H12	119.874	C5	C6	H14	120.430
C6	C1	C7	121.902	C6	C5	H13	119.828
C7	O9	H15	106.709	O8	C7	O9	121.956

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

using model chemistry: CID/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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: CID/6-31G*

States and conformations

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