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	hartrees
Energy at 0K	-419.614891
Energy at 298.15K	-419.621912
HF Energy	-418.322816
Nuclear repulsion energy	405.349449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3544	92.95
2	A'	3277	3075	2.16
3	A'	3271	3070	3.81
4	A'	3257	3056	14.76
5	A'	3247	3047	11.44
6	A'	3235	3035	0.40
7	A'	1915	1797	312.33
8	A'	1717	1611	12.38
9	A'	1694	1590	4.99
10	A'	1582	1485	4.71
11	A'	1532	1438	23.29
12	A'	1450	1361	138.20
13	A'	1384	1299	5.43
14	A'	1340	1257	4.49
15	A'	1270	1192	226.52
16	A'	1239	1163	40.25
17	A'	1215	1140	1.33
18	A'	1164	1092	53.24
19	A'	1134	1064	31.19
20	A'	1078	1012	8.99
21	A'	1036	972	0.83
22	A'	799	750	14.84
23	A'	653	613	57.11
24	A'	640	601	0.04
25	A'	508	477	5.08
26	A'	393	369	6.10
27	A'	224	210	1.31
28	A"	944	886	0.30
29	A"	932	875	0.31
30	A"	917	860	0.75
31	A"	866	813	0.07
32	A"	806	756	0.98
33	A"	734	689	161.70
34	A"	629	591	65.03
35	A"	568	533	9.76
36	A"	426	400	6.81
37	A"	406	381	0.46
38	A"	161	151	0.66
39	A"	60	57	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.277	-0.347
C3	1.418	-1.732
C4	0.286	-2.549
C5	-0.988	-1.980
C6	-1.136	-0.594
C7	-0.098	1.707
O8	0.852	2.455
O9	-1.375	2.144
H10	2.144	0.306
H11	2.410	-2.174
H12	0.397	-3.630
H13	-1.868	-2.616
H14	-2.124	-0.146
H15	-1.333	3.115

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3978	2.4132	2.7849	2.4125	1.3981	1.4892	2.3909	2.3638	2.1458	3.3979	3.8719	3.3972	2.1551	3.1862
C2	1.3978		1.3917	2.4149	2.7923	2.4256	2.4719	2.8342	3.6384	1.0857	2.1500	3.3992	3.8786	3.4068	4.3356
C3	2.4132	1.3917		1.3964	2.4187	2.7956	3.7580	4.2248	4.7770	2.1635	1.0863	2.1558	3.4033	3.8806	5.5729
C4	2.7849	2.4149	1.3964		1.3953	2.4173	4.2734	5.0360	4.9784	3.4069	2.1567	1.0870	2.1553	3.4034	5.8910
C5	2.4125	2.7923	2.4187	1.3953		1.3936	3.7928	4.8014	4.1422	3.8778	3.4034	2.1546	1.0863	2.1574	5.1067
C6	1.3981	2.4256	2.7956	2.4173	1.3936		2.5243	3.6398	2.7487	3.4013	3.8819	3.4012	2.1507	1.0850	3.7145
C7	1.4892	2.4719	3.7580	4.2734	3.7928	2.5243		1.2091	1.3492	2.6438	4.6212	5.3603	4.6716	2.7450	1.8727
O8	2.3909	2.8342	4.2248	5.0360	4.8014	3.6398	1.2091		2.2480	2.5073	4.8846	6.1024	5.7547	3.9519	2.2820
O9	2.3638	3.6384	4.7770	4.9784	4.1422	2.7487	1.3492	2.2480		3.9697	5.7421	6.0402	4.7860	2.4093	0.9719
H10	2.1458	1.0857	2.1635	3.4069	3.8778	3.4013	2.6438	2.5073	3.9697		2.4950	4.3070	4.9641	4.2917	4.4696
H11	3.3979	2.1500	1.0863	2.1567	3.4034	3.8819	4.6212	4.8846	5.7421	2.4950		2.4841	4.3010	4.9668	6.4796
H12	3.8719	3.3992	2.1558	1.0870	2.1546	3.4012	5.3603	6.1024	6.0402	4.3070	2.4841		2.4821	4.3009	6.9638
H13	3.3972	3.8786	3.4033	2.1553	1.0863	2.1507	4.6716	5.7547	4.7860	4.9641	4.3010	2.4821		2.4838	5.7564
H14	2.1551	3.4068	3.8806	3.4034	2.1574	1.0850	2.7450	3.9519	2.4093	4.2917	4.9668	4.3009	2.4838		3.3554
H15	3.1862	4.3356	5.5729	5.8910	5.1067	3.7145	1.8727	2.2820	0.9719	4.4696	6.4796	6.9638	5.7564	3.3554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.787	C1	C2	H10	119.014
C1	C6	C5	119.579	C1	C6	H14	119.912
C1	C7	O8	124.439	C1	C7	O9	112.687
C2	C1	C6	120.351	C2	C1	C7	117.759
C2	C3	C4	120.028	C2	C3	H11	119.864
C3	C2	H10	121.199	C3	C4	C5	120.089
C3	C4	H12	119.965	C4	C3	H11	120.107
C4	C5	C6	120.166	C4	C5	H13	120.065
C5	C4	H12	119.947	C5	C6	H14	120.508
C6	C1	C7	121.890	C6	C5	H13	119.769
C7	O9	H15	106.437	O8	C7	O9	122.874

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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