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	hartrees
Energy at 0K	-419.628187
Energy at 298.15K	-419.635181
HF Energy	-418.338605
Nuclear repulsion energy	405.292520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3641	87.72
2	A'	3319	3089	2.93
3	A'	3314	3084	5.15
4	A'	3300	3071	16.30
5	A'	3290	3061	12.18
6	A'	3278	3050	0.31
7	A'	1911	1778	307.16
8	A'	1719	1600	11.79
9	A'	1696	1578	4.89
10	A'	1585	1475	4.75
11	A'	1535	1428	20.14
12	A'	1447	1347	148.80
13	A'	1386	1290	4.83
14	A'	1341	1248	3.44
15	A'	1264	1176	204.58
16	A'	1233	1148	42.48
17	A'	1209	1125	1.06
18	A'	1162	1082	61.31
19	A'	1131	1053	28.01
20	A'	1077	1002	8.06
21	A'	1034	962	0.88
22	A'	797	742	15.08
23	A'	650	605	56.53
24	A'	638	594	0.05
25	A'	507	471	4.94
26	A'	392	364	6.08
27	A'	223	207	1.28
28	A"	955	888	0.14
29	A"	944	879	0.13
30	A"	923	859	0.76
31	A"	870	809	0.06
32	A"	794	738	0.21
33	A"	730	679	147.99
34	A"	617	574	69.27
35	A"	536	498	3.47
36	A"	418	389	5.90
37	A"	398	371	0.44
38	A"	159	148	0.56
39	A"	55	51	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.277	-0.349
C3	1.417	-1.735
C4	0.283	-2.552
C5	-0.991	-1.981
C6	-1.137	-0.594
C7	-0.097	1.710
O8	0.856	2.456
O9	-1.373	2.148
H10	2.140	0.300
H11	2.403	-2.177
H12	0.393	-3.628
H13	-1.867	-2.614
H14	-2.119	-0.147
H15	-1.330	3.111

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3992	2.4158	2.7880	2.4152	1.3994	1.4916	2.3927	2.3660	2.1418	3.3951	3.8692	3.3945	2.1510	3.1807
C2	1.3992		1.3929	2.4168	2.7943	2.4270	2.4755	2.8366	3.6419	1.0800	2.1465	3.3957	3.8748	3.4028	4.3325
C3	2.4158	1.3929		1.3973	2.4202	2.7974	3.7629	4.2283	4.7817	2.1600	1.0805	2.1519	3.3993	3.8767	5.5703
C4	2.7880	2.4168	1.3973		1.3962	2.4190	4.2789	5.0405	4.9836	3.4035	2.1525	1.0812	2.1511	3.3999	5.8882
C5	2.4152	2.7943	2.4202	1.3962		1.3948	3.7978	4.8059	4.1469	3.8740	3.3993	2.1507	1.0805	2.1540	5.1032
C6	1.3994	2.4270	2.7974	2.4190	1.3948		2.5281	3.6434	2.7523	3.3974	3.8779	3.3976	2.1473	1.0793	3.7099
C7	1.4916	2.4755	3.7629	4.2789	3.7978	2.5281		1.2098	1.3498	2.6442	4.6213	5.3600	4.6719	2.7455	1.8665
O8	2.3927	2.8366	4.2283	5.0405	4.8059	3.6434	1.2098		2.2504	2.5094	4.8844	6.1011	5.7543	3.9527	2.2819
O9	2.3660	3.6419	4.7817	4.9836	4.1469	2.7523	1.3498	2.2504		3.9701	5.7417	6.0398	4.7871	2.4128	0.9637
H10	2.1418	1.0800	2.1600	3.4035	3.8740	3.3974	2.6442	2.5094	3.9701		2.4910	4.2990	4.9546	4.2831	4.4658
H11	3.3951	2.1465	1.0805	2.1525	3.3993	3.8779	4.6213	4.8844	5.7417	2.4910		2.4789	4.2920	4.9572	6.4727
H12	3.8692	3.3957	2.1519	1.0812	2.1507	3.3976	5.3600	6.1011	6.0398	4.2990	2.4789		2.4768	4.2930	6.9553
H13	3.3945	3.8748	3.3993	2.1511	1.0805	2.1473	4.6719	5.7543	4.7871	4.9546	4.2920	2.4768		2.4799	5.7495
H14	2.1510	3.4028	3.8767	3.3999	2.1540	1.0793	2.7455	3.9527	2.4128	4.2831	4.9572	4.2930	2.4799		3.3516
H15	3.1807	4.3325	5.5703	5.8882	5.1032	3.7099	1.8665	2.2819	0.9637	4.4658	6.4727	6.9553	5.7495	3.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.821	C1	C2	H10	118.965
C1	C6	C5	119.621	C1	C6	H14	119.852
C1	C7	O8	124.352	C1	C7	O9	112.654
C2	C1	C6	120.279	C2	C1	C7	117.787
C2	C3	C4	120.033	C2	C3	H11	119.892
C3	C2	H10	121.214	C3	C4	C5	120.082
C3	C4	H12	119.971	C4	C3	H11	120.076
C4	C5	C6	120.164	C4	C5	H13	120.040
C5	C4	H12	119.947	C5	C6	H14	120.527
C6	C1	C7	121.934	C6	C5	H13	119.796
C7	O9	H15	106.363	O8	C7	O9	122.995

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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