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	hartrees
Energy at 0K	-413.497474
Energy at 298.15K	-413.503923
HF Energy	-412.970432
Nuclear repulsion energy	395.049602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3424	21.58
2	A'	3530	3138	1.16
3	A'	3524	3133	7.74
4	A'	3517	3126	3.60
5	A'	3510	3120	0.68
6	A'	3505	3116	1.33
7	A'	1827	1624	35.53
8	A'	1742	1548	2.42
9	A'	1721	1530	2.28
10	A'	1631	1450	2.12
11	A'	1579	1404	15.70
12	A'	1536	1365	55.69
13	A'	1427	1268	6.71
14	A'	1327	1180	115.10
15	A'	1301	1156	3.47
16	A'	1262	1121	7.61
17	A'	1218	1083	0.26
18	A'	1168	1038	41.28
19	A'	1146	1019	19.48
20	A'	1101	979	2.08
21	A'	1066	948	1.03
22	A'	790	703	5.97
23	A'	657	584	0.01
24	A'	608	540	37.18
25	A'	481	428	2.76
26	A'	362	322	5.03
27	A'	178	159	0.24
28	A"	1078	958	0.05
29	A"	1064	946	0.00
30	A"	1004	892	0.72
31	A"	936	832	0.00
32	A"	827	735	6.60
33	A"	760	676	6.40
34	A"	669	595	32.29
35	A"	605	537	50.97
36	A"	445	395	1.95
37	A"	436	388	0.17
38	A"	163	145	0.30
39	A"	54	48	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.214
C2	1.330	-0.286
C3	1.566	-1.680
C4	0.473	-2.583
C5	-0.854	-2.087
C6	-1.094	-0.692
C7	-0.215	1.739
O8	0.685	2.622
O9	-1.595	2.073
H10	2.169	0.429
H11	2.598	-2.064
H12	0.656	-3.668
H13	-1.703	-2.789
H14	-2.123	-0.301
H15	-1.553	3.091

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4210	2.4574	2.8364	2.4548	1.4207	1.5403	2.5033	2.4495	2.1797	3.4552	3.9373	3.4524	2.1846	3.2698
C2	1.4210		1.4142	2.4518	2.8317	2.4582	2.5471	2.9780	3.7576	1.1018	2.1840	3.4494	3.9329	3.4532	4.4406
C3	2.4574	1.4142		1.4171	2.4539	2.8371	3.8551	4.3910	4.9067	2.1936	1.1012	2.1866	3.4515	3.9379	5.7004
C4	2.8364	2.4518	1.4171		1.4168	2.4554	4.3763	5.2087	5.0945	3.4563	2.1869	1.1009	2.1858	3.4562	6.0250
C5	2.4548	2.8317	2.4539	1.4168		1.4154	3.8795	4.9543	4.2260	3.9334	3.4520	2.1862	1.1013	2.1909	5.2255
C6	1.4207	2.4582	2.8371	2.4554	1.4154		2.5855	3.7615	2.8106	3.4503	3.9383	3.4522	2.1834	1.1008	3.8114
C7	1.5403	2.5471	3.8551	4.3763	3.8795	2.5855		1.2607	1.4195	2.7204	4.7305	5.4771	4.7665	2.7933	1.9025
O8	2.5033	2.9780	4.3910	5.2087	4.9543	3.7615	1.2607		2.3449	2.6477	5.0612	6.2901	5.9145	4.0532	2.2874
O9	2.4495	3.7576	4.9067	5.0945	4.2260	2.8106	1.4195	2.3449		4.1073	5.8903	6.1669	4.8637	2.4325	1.0188
H10	2.1797	1.1018	2.1936	3.4563	3.9334	3.4503	2.7204	2.6477	4.1073		2.5297	4.3678	5.0347	4.3536	4.5766
H11	3.4552	2.1840	1.1012	2.1869	3.4520	3.9383	4.7305	5.0612	5.8903	2.5297		2.5188	4.3612	5.0391	6.6190
H12	3.9373	3.4494	2.1866	1.1009	2.1862	3.4522	5.4771	6.2901	6.1669	4.3678	2.5188		2.5171	4.3656	7.1114
H13	3.4524	3.9329	3.4515	2.1858	1.1013	2.1834	4.7665	5.9145	4.8637	5.0347	4.3612	2.5171		2.5233	5.8823
H14	2.1846	3.4532	3.9379	3.4562	2.1909	1.1008	2.7933	4.0532	2.4325	4.3536	5.0391	4.3656	2.5233		3.4398
H15	3.2698	4.4406	5.7004	6.0250	5.2255	3.8114	1.9025	2.2874	1.0188	4.5766	6.6190	7.1114	5.8823	3.4398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.163	C1	C2	H10	118.992
C1	C6	C5	119.891	C1	C6	H14	119.539
C1	C7	O8	126.403	C1	C7	O9	111.641
C2	C1	C6	119.774	C2	C1	C7	118.611
C2	C3	C4	119.983	C2	C3	H11	119.997
C3	C2	H10	120.845	C3	C4	C5	119.973
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	120.570
C6	C1	C7	121.615	C6	C5	H13	119.844
C7	O9	H15	101.298	O8	C7	O9	121.957

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

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