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	hartrees
Energy at 0K	-413.494101
Energy at 298.15K	-413.500548
HF Energy	-412.970301
Nuclear repulsion energy	394.995697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3358	21.55
2	A'	3530	3078	1.16
3	A'	3523	3072	7.74
4	A'	3517	3066	3.60
5	A'	3509	3060	0.68
6	A'	3504	3055	1.33
7	A'	1827	1593	35.58
8	A'	1741	1518	2.41
9	A'	1720	1500	2.28
10	A'	1631	1422	2.11
11	A'	1579	1377	15.70
12	A'	1536	1339	55.55
13	A'	1426	1244	6.72
14	A'	1327	1157	115.45
15	A'	1300	1134	3.31
16	A'	1261	1100	7.60
17	A'	1218	1062	0.28
18	A'	1167	1018	41.30
19	A'	1146	999	19.43
20	A'	1101	960	2.08
21	A'	1066	929	1.02
22	A'	790	689	5.99
23	A'	657	573	0.01
24	A'	608	530	37.20
25	A'	481	420	2.76
26	A'	362	316	5.03
27	A'	178	155	0.24
28	A"	1078	940	0.05
29	A"	1064	928	0.00
30	A"	1003	875	0.72
31	A"	936	816	0.00
32	A"	827	721	6.63
33	A"	760	663	6.41
34	A"	669	584	32.31
35	A"	604	527	50.98
36	A"	445	388	1.95
37	A"	436	380	0.17
38	A"	163	142	0.30
39	A"	54	47	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.214
C2	1.331	-0.286
C3	1.566	-1.680
C4	0.473	-2.583
C5	-0.854	-2.088
C6	-1.094	-0.693
C7	-0.215	1.739
O8	0.685	2.622
O9	-1.595	2.073
H10	2.169	0.429
H11	2.598	-2.065
H12	0.656	-3.669
H13	-1.703	-2.790
H14	-2.123	-0.301
H15	-1.554	3.091

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4212	2.4577	2.8368	2.4551	1.4209	1.5406	2.5036	2.4498	2.1799	3.4556	3.9378	3.4528	2.1848	3.2702
C2	1.4212		1.4145	2.4522	2.8322	2.4586	2.5475	2.9785	3.7581	1.1019	2.1843	3.4498	3.9335	3.4537	4.4412
C3	2.4577	1.4145		1.4174	2.4543	2.8376	3.8558	4.3917	4.9073	2.1939	1.1013	2.1868	3.4520	3.9385	5.7011
C4	2.8368	2.4522	1.4174		1.4170	2.4558	4.3770	5.2095	5.0952	3.4567	2.1872	1.1010	2.1860	3.4566	6.0257
C5	2.4551	2.8322	2.4543	1.4170		1.4156	3.8802	4.9550	4.2265	3.9340	3.4525	2.1865	1.1013	2.1912	5.2261
C6	1.4209	2.4586	2.8376	2.4558	1.4156		2.5860	3.7620	2.8109	3.4508	3.9389	3.4526	2.1837	1.1009	3.8118
C7	1.5406	2.5475	3.8558	4.3770	3.8802	2.5860		1.2608	1.4196	2.7209	4.7312	5.4779	4.7672	2.7938	1.9026
O8	2.5036	2.9785	4.3917	5.2095	4.9550	3.7620	1.2608		2.3451	2.6482	5.0620	6.2909	5.9152	4.0537	2.2876
O9	2.4498	3.7581	4.9073	5.0952	4.2265	2.8109	1.4196	2.3451		4.1078	5.8910	6.1676	4.8643	2.4328	1.0188
H10	2.1799	1.1019	2.1939	3.4567	3.9340	3.4508	2.7209	2.6482	4.1078		2.5300	4.3683	5.0353	4.3542	4.5772
H11	3.4556	2.1843	1.1013	2.1872	3.4525	3.9389	4.7312	5.0620	5.8910	2.5300		2.5191	4.3617	5.0398	6.6198
H12	3.9378	3.4498	2.1868	1.1010	2.1865	3.4526	5.4779	6.2909	6.1676	4.3683	2.5191		2.5173	4.3662	7.1122
H13	3.4528	3.9335	3.4520	2.1860	1.1013	2.1837	4.7672	5.9152	4.8643	5.0353	4.3617	2.5173		2.5236	5.8829
H14	2.1848	3.4537	3.9385	3.4566	2.1912	1.1009	2.7938	4.0537	2.4328	4.3542	5.0398	4.3662	2.5236		3.4401
H15	3.2702	4.4412	5.7011	6.0257	5.2261	3.8118	1.9026	2.2876	1.0188	4.5772	6.6198	7.1122	5.8829	3.4401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.161	C1	C2	H10	118.993
C1	C6	C5	119.889	C1	C6	H14	119.540
C1	C7	O8	126.404	C1	C7	O9	111.636
C2	C1	C6	119.778	C2	C1	C7	118.610
C2	C3	C4	119.983	C2	C3	H11	119.997
C3	C2	H10	120.846	C3	C4	C5	119.974
C3	C4	H12	120.016	C4	C3	H11	120.020
C4	C5	C6	120.216	C4	C5	H13	119.941
C5	C4	H12	120.011	C5	C6	H14	120.571
C6	C1	C7	121.613	C6	C5	H13	119.843
C7	O9	H15	101.297	O8	C7	O9	121.960

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

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

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