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	hartrees
Energy at 0K	-418.848133
Energy at 298.15K	-418.855415
Nuclear repulsion energy	403.390283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3591	86.53
2	A'	3324	3117	3.25
3	A'	3311	3105	9.58
4	A'	3298	3093	16.81
5	A'	3286	3082	13.88
6	A'	3272	3068	0.64
7	A'	1823	1710	325.24
8	A'	1741	1633	13.98
9	A'	1714	1607	12.77
10	A'	1613	1513	6.67
11	A'	1567	1470	21.30
12	A'	1458	1368	126.59
13	A'	1439	1350	0.61
14	A'	1353	1269	5.23
15	A'	1287	1207	12.71
16	A'	1262	1183	147.43
17	A'	1256	1178	31.90
18	A'	1173	1100	27.87
19	A'	1140	1069	157.28
20	A'	1101	1032	27.44
21	A'	1072	1006	0.89
22	A'	811	761	5.05
23	A'	670	629	2.19
24	A'	663	622	57.57
25	A'	520	487	6.13
26	A'	401	376	9.59
27	A'	227	213	1.12
28	A"	1012	949	0.07
29	A"	999	936	0.46
30	A"	979	918	2.31
31	A"	908	851	0.01
32	A"	825	774	8.52
33	A"	744	698	191.08
34	A"	670	629	16.33
35	A"	617	579	120.63
36	A"	445	417	9.88
37	A"	428	402	0.56
38	A"	167	157	0.63
39	A"	62	58	0.85

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.297	-0.312
C3	1.481	-1.694
C4	0.371	-2.547
C5	-0.923	-2.015
C6	-1.112	-0.633
C7	-0.152	1.693
O8	0.772	2.505
O9	-1.460	2.109
H10	2.143	0.362
H11	2.481	-2.106
H12	0.514	-3.620
H13	-1.780	-2.676
H14	-2.108	-0.213
H15	-1.519	3.075

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4016	2.4196	2.7909	2.4178	1.4011	1.4810	2.4127	2.3878	2.1475	3.4003	3.8733	3.3984	2.1516	3.2345
C2	1.4016		1.3943	2.4188	2.7977	2.4304	2.4733	2.8658	3.6691	1.0815	2.1492	3.3988	3.8797	3.4059	4.4049
C3	2.4196	1.3943		1.3992	2.4246	2.8019	3.7597	4.2588	4.8074	2.1600	1.0818	2.1542	3.4048	3.8819	5.6343
C4	2.7909	2.4188	1.3992		1.3985	2.4216	4.2715	5.0678	5.0026	3.4056	2.1558	1.0824	2.1546	3.4043	5.9309
C5	2.4178	2.7977	2.4246	1.3985		1.3958	3.7874	4.8279	4.1590	3.8791	3.4050	2.1536	1.0819	2.1570	5.1252
C6	1.4011	2.4304	2.8019	2.4216	1.3958		2.5159	3.6602	2.7632	3.4035	3.8837	3.4012	2.1494	1.0801	3.7298
C7	1.4810	2.4733	3.7597	4.2715	3.7874	2.5159		1.2303	1.3733	2.6524	4.6215	5.3539	4.6619	2.7310	1.9446
O8	2.4127	2.8658	4.2588	5.0678	4.8279	3.6602	1.2303		2.2674	2.5442	4.9173	6.1303	5.7753	3.9602	2.3613
O9	2.3878	3.6691	4.8074	5.0026	4.1590	2.7632	1.3733	2.2674		4.0042	5.7702	6.0591	4.7950	2.4104	0.9681
H10	2.1475	1.0815	2.1600	3.4056	3.8791	3.4035	2.6524	2.5442	4.0042		2.4904	4.3015	4.9610	4.2891	4.5577
H11	3.4003	2.1492	1.0818	2.1558	3.4050	3.8837	4.6215	4.9173	5.7702	2.4904		2.4822	4.2989	4.9638	6.5454
H12	3.8733	3.3988	2.1542	1.0824	2.1536	3.4012	5.3539	6.1303	6.0591	4.3015	2.4822		2.4806	4.2987	6.9966
H13	3.3984	3.8797	3.4048	2.1546	1.0819	2.1494	4.6619	5.7753	4.7950	4.9610	4.2989	2.4806		2.4843	5.7565
H14	2.1516	3.4059	3.8819	3.4043	2.1570	1.0801	2.7310	3.9602	2.4104	4.2891	4.9638	4.2987	2.4843		3.3403
H15	3.2345	4.4049	5.6343	5.9309	5.1252	3.7298	1.9446	2.3613	0.9681	4.5577	6.5454	6.9966	5.7565	3.3403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.860	C1	C2	H10	119.172
C1	C6	C5	119.641	C1	C6	H14	119.699
C1	C7	O8	125.463	C1	C7	O9	113.506
C2	C1	C6	120.261	C2	C1	C7	118.159
C2	C3	C4	119.959	C2	C3	H11	119.918
C3	C2	H10	120.968	C3	C4	C5	120.141
C3	C4	H12	119.929	C4	C3	H11	120.123
C4	C5	C6	120.137	C4	C5	H13	120.066
C5	C4	H12	119.929	C5	C6	H14	120.660
C6	C1	C7	121.579	C6	C5	H13	119.797
C7	O9	H15	111.129	O8	C7	O9	121.031

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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