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	hartrees
Energy at 0K	-419.935562
Energy at 298.15K	-419.942324
HF Energy	-418.424322
Nuclear repulsion energy	404.708077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3628	99.26
2	A'	3253	3086	2.12
3	A'	3244	3078	5.15
4	A'	3234	3068	10.40
5	A'	3224	3058	9.53
6	A'	3212	3047	0.13
7	A'	1830	1736	243.59
8	A'	1658	1573	7.97
9	A'	1638	1554	5.71
10	A'	1529	1450	5.93
11	A'	1482	1406	17.65
12	A'	1463	1388	1.73
13	A'	1403	1331	129.48
14	A'	1337	1268	5.28
15	A'	1230	1166	185.95
16	A'	1198	1137	35.05
17	A'	1183	1123	0.23
18	A'	1128	1070	69.73
19	A'	1099	1042	49.49
20	A'	1049	995	11.50
21	A'	1010	958	1.29
22	A'	779	739	15.50
23	A'	638	606	48.93
24	A'	623	591	0.08
25	A'	499	474	5.29
26	A'	385	365	4.75
27	A'	219	208	1.14
28	A"	924	877	0.06
29	A"	911	864	0.03
30	A"	891	845	0.74
31	A"	844	800	0.06
32	A"	779	739	1.08
33	A"	714	677	137.29
34	A"	570	541	71.26
35	A"	427	405	1.24
36	A"	399	378	6.36
37	A"	386	366	1.65
38	A"	154	146	1.11
39	A"	53	51	0.55

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.277	-0.353
C3	1.412	-1.740
C4	0.275	-2.556
C5	-0.998	-1.979
C6	-1.141	-0.590
C7	-0.089	1.708
O8	0.862	2.457
O9	-1.368	2.153
H10	2.144	0.300
H11	2.401	-2.188
H12	0.382	-3.637
H13	-1.880	-2.611
H14	-2.125	-0.135
H15	-1.295	3.117

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4005	2.4175	2.7920	2.4165	1.4009	1.4888	2.3951	2.3661	2.1456	3.4018	3.8780	3.4005	2.1545	3.1706
C2	1.4005		1.3943	2.4206	2.7963	2.4301	2.4726	2.8398	3.6432	1.0849	2.1519	3.4042	3.8821	3.4089	4.3184
C3	2.4175	1.3943		1.3987	2.4210	2.7999	3.7610	4.2329	4.7835	2.1676	1.0858	2.1581	3.4051	3.8838	5.5599
C4	2.7920	2.4206	1.3987		1.3980	2.4232	4.2801	5.0472	4.9875	3.4129	2.1572	1.0859	2.1565	3.4096	5.8860
C5	2.4165	2.7963	2.4210	1.3980		1.3959	3.7974	4.8097	4.1481	3.8810	3.4050	2.1569	1.0858	2.1613	5.1039
C6	1.4009	2.4301	2.7999	2.4232	1.3959		2.5280	3.6467	2.7524	3.4038	3.8857	3.4061	2.1518	1.0839	3.7100
C7	1.4888	2.4726	3.7610	4.2801	3.7974	2.5280		1.2104	1.3539	2.6404	4.6237	5.3660	4.6762	2.7460	1.8537
O8	2.3951	2.8398	4.2329	5.0472	4.8097	3.6467	1.2104		2.2507	2.5093	4.8927	6.1126	5.7624	3.9544	2.2554
O9	2.3661	3.6432	4.7835	4.9875	4.1481	2.7524	1.3539	2.2507		3.9709	5.7484	6.0483	4.7915	2.4094	0.9665
H10	2.1456	1.0849	2.1676	3.4129	3.8810	3.4038	2.6404	2.5093	3.9709		2.5005	4.3131	4.9668	4.2909	4.4452
H11	3.4018	2.1519	1.0858	2.1572	3.4050	3.8857	4.6237	4.8927	5.7484	2.5005		2.4855	4.3021	4.9696	6.4646
H12	3.8780	3.4042	2.1581	1.0859	2.1569	3.4061	5.3660	6.1126	6.0483	4.3131	2.4855		2.4838	4.3068	6.9584
H13	3.4005	3.8821	3.4051	2.1565	1.0858	2.1518	4.6762	5.7624	4.7915	4.9668	4.3021	2.4838		2.4886	5.7576
H14	2.1545	3.4089	3.8838	3.4096	2.1613	1.0839	2.7460	3.9544	2.4094	4.2909	4.9696	4.3068	2.4886		3.3555
H15	3.1706	4.3184	5.5599	5.8860	5.1039	3.7100	1.8537	2.2554	0.9665	4.4452	6.4646	6.9584	5.7576	3.3555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.761	C1	C2	H10	118.818
C1	C6	C5	119.544	C1	C6	H14	119.694
C1	C7	O8	124.767	C1	C7	O9	112.595
C2	C1	C6	120.323	C2	C1	C7	117.657
C2	C3	C4	120.151	C2	C3	H11	119.858
C3	C2	H10	121.421	C3	C4	C5	119.920
C3	C4	H12	120.067	C4	C3	H11	119.990
C4	C5	C6	120.301	C4	C5	H13	119.980
C5	C4	H12	120.013	C5	C6	H14	120.762
C6	C1	C7	122.019	C6	C5	H13	119.719
C7	O9	H15	104.817	O8	C7	O9	122.638

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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