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	hartrees
Energy at 0K	-416.835747
Energy at 298.15K	-416.842810
HF Energy	-415.981932
Nuclear repulsion energy	401.072463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3345	36.06
2	A'	3240	3083	1.30
3	A'	3221	3064	10.72
4	A'	3211	3055	8.34
5	A'	3201	3045	7.27
6	A'	3190	3035	0.09
7	A'	1734	1650	122.98
8	A'	1613	1534	3.31
9	A'	1590	1513	7.06
10	A'	1536	1461	4.27
11	A'	1500	1427	13.19
12	A'	1403	1335	78.56
13	A'	1384	1317	8.28
14	A'	1333	1268	1.63
15	A'	1246	1185	0.67
16	A'	1239	1179	0.09
17	A'	1203	1145	131.32
18	A'	1114	1060	14.48
19	A'	1058	1007	41.30
20	A'	1056	1005	180.18
21	A'	1015	966	17.48
22	A'	770	733	3.61
23	A'	656	624	0.32
24	A'	637	606	47.34
25	A'	497	473	6.29
26	A'	388	370	7.87
27	A'	218	208	0.78
28	A"	942	896	0.18
29	A"	937	892	0.00
30	A"	909	865	2.71
31	A"	855	813	0.03
32	A"	796	757	2.07
33	A"	716	681	148.64
34	A"	669	637	22.42
35	A"	592	563	95.77
36	A"	428	407	8.92
37	A"	419	399	5.35
38	A"	162	155	1.87
39	A"	85	81	0.19

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.296	-0.325
C3	1.465	-1.717
C4	0.339	-2.563
C5	-0.955	-2.010
C6	-1.131	-0.616
C7	-0.119	1.706
O8	0.823	2.512
O9	-1.454	2.112
H10	2.147	0.351
H11	2.465	-2.143
H12	0.469	-3.642
H13	-1.824	-2.663
H14	-2.121	-0.173
H15	-1.464	3.107

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4059	2.4292	2.8032	2.4255	1.4061	1.4907	2.4356	2.3860	2.1509	3.4149	3.8900	3.4113	2.1570	3.2372
C2	1.4059		1.4028	2.4336	2.8118	2.4440	2.4750	2.8764	3.6743	1.0869	2.1616	3.4182	3.8986	3.4202	4.4043
C3	2.4292	1.4028		1.4080	2.4383	2.8200	3.7721	4.2782	4.8152	2.1781	1.0867	2.1668	3.4224	3.9045	5.6444
C4	2.8032	2.4336	1.4080		1.4079	2.4392	4.2930	5.0979	5.0065	3.4291	2.1670	1.0868	2.1654	3.4293	5.9497
C5	2.4255	2.8118	2.4383	1.4079		1.4045	3.8084	4.8589	4.1512	3.8984	3.4232	2.1665	1.0868	2.1747	5.1418
C6	1.4061	2.4440	2.8200	2.4392	1.4045		2.5328	3.6882	2.7467	3.4172	3.9067	3.4226	2.1611	1.0846	3.7380
C7	1.4907	2.4750	3.7721	4.2930	3.8084	2.5328		1.2398	1.3958	2.6396	4.6359	5.3798	4.6898	2.7460	1.9427
O8	2.4356	2.8764	4.2782	5.0979	4.8589	3.6882	1.2398		2.3123	2.5342	4.9365	6.1641	5.8128	3.9849	2.3635
O9	2.3860	3.6743	4.8152	5.0065	4.1512	2.7467	1.3958	2.3123		4.0083	5.7849	6.0663	4.7888	2.3803	0.9955
H10	2.1509	1.0869	2.1781	3.4291	3.8984	3.4172	2.6396	2.5342	4.0083		2.5146	4.3311	4.9852	4.2998	4.5426
H11	3.4149	2.1616	1.0867	2.1670	3.4232	3.9067	4.6359	4.9365	5.7849	2.5146		2.4960	4.3204	4.9911	6.5579
H12	3.8900	3.4182	2.1668	1.0868	2.1665	3.4226	5.3798	6.1641	6.0663	4.3311	2.4960		2.4932	4.3287	7.0203
H13	3.4113	3.8986	3.4224	2.1654	1.0868	2.1611	4.6898	5.8128	4.7888	4.9852	4.3204	2.4932		2.5072	5.7811
H14	2.1570	3.4202	3.9045	3.4293	2.1747	1.0846	2.7460	3.9849	2.3803	4.2998	4.9911	4.3287	2.5072		3.3455
H15	3.2372	4.4043	5.6444	5.9497	5.1418	3.7380	1.9427	2.3635	0.9955	4.5426	6.5579	7.0203	5.7811	3.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.739	C1	C2	H10	118.719
C1	C6	C5	119.312	C1	C6	H14	119.439
C1	C7	O8	126.007	C1	C7	O9	111.463
C2	C1	C6	120.718	C2	C1	C7	117.369
C2	C3	C4	119.955	C2	C3	H11	119.994
C3	C2	H10	121.542	C3	C4	C5	119.975
C3	C4	H12	120.023	C4	C3	H11	120.051
C4	C5	C6	120.302	C4	C5	H13	119.905
C5	C4	H12	120.003	C5	C6	H14	121.248
C6	C1	C7	121.913	C6	C5	H13	119.794
C7	O9	H15	107.481	O8	C7	O9	122.530

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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