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	hartrees
Energy at 0K	-416.851336
Energy at 298.15K	-416.858404
HF Energy	-415.982050
Nuclear repulsion energy	401.139380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3334	36.16
2	A'	3241	3072	1.29
3	A'	3222	3054	10.65
4	A'	3212	3045	8.26
5	A'	3201	3035	7.23
6	A'	3191	3025	0.09
7	A'	1735	1644	122.89
8	A'	1613	1529	3.32
9	A'	1591	1508	7.07
10	A'	1536	1456	4.28
11	A'	1500	1422	13.24
12	A'	1403	1330	79.07
13	A'	1384	1312	8.24
14	A'	1334	1264	1.62
15	A'	1246	1181	0.67
16	A'	1240	1175	0.09
17	A'	1203	1141	131.03
18	A'	1115	1057	14.52
19	A'	1059	1004	52.60
20	A'	1056	1001	168.91
21	A'	1016	963	17.23
22	A'	770	730	3.63
23	A'	656	622	0.32
24	A'	637	604	47.35
25	A'	497	471	6.30
26	A'	389	368	7.88
27	A'	218	207	0.78
28	A"	944	895	0.18
29	A"	938	890	0.00
30	A"	910	863	2.76
31	A"	856	811	0.03
32	A"	797	756	2.17
33	A"	717	680	148.24
34	A"	670	635	22.40
35	A"	592	562	95.98
36	A"	429	406	9.26
37	A"	419	398	5.09
38	A"	163	154	1.86
39	A"	85	81	0.19

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.296	-0.325
C3	1.466	-1.717
C4	0.340	-2.562
C5	-0.955	-2.009
C6	-1.130	-0.616
C7	-0.119	1.705
O8	0.822	2.512
O9	-1.454	2.111
H10	2.146	0.352
H11	2.465	-2.142
H12	0.470	-3.641
H13	-1.823	-2.663
H14	-2.120	-0.174
H15	-1.465	3.106

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4056	2.4287	2.8027	2.4251	1.4058	1.4903	2.4352	2.3857	2.1505	3.4143	3.8894	3.4108	2.1565	3.2368
C2	1.4056		1.4025	2.4332	2.8113	2.4434	2.4745	2.8759	3.6737	1.0868	2.1613	3.4177	3.8980	3.4195	4.4037
C3	2.4287	1.4025		1.4078	2.4379	2.8194	3.7713	4.2775	4.8144	2.1778	1.0866	2.1665	3.4219	3.9038	5.6436
C4	2.8027	2.4332	1.4078		1.4076	2.4388	4.2922	5.0971	5.0057	3.4286	2.1667	1.0867	2.1651	3.4288	5.9488
C5	2.4251	2.8113	2.4379	1.4076		1.4042	3.8076	4.8581	4.1505	3.8977	3.4227	2.1662	1.0867	2.1744	5.1410
C6	1.4058	2.4434	2.8194	2.4388	1.4042		2.5322	3.6875	2.7463	3.4166	3.9060	3.4221	2.1608	1.0845	3.7374
C7	1.4903	2.4745	3.7713	4.2922	3.8076	2.5322		1.2397	1.3956	2.6391	4.6351	5.3789	4.6889	2.7452	1.9426
O8	2.4352	2.8759	4.2775	5.0971	4.8581	3.6875	1.2397		2.3119	2.5337	4.9357	6.1632	5.8118	3.9841	2.3632
O9	2.3857	3.6737	4.8144	5.0057	4.1505	2.7463	1.3956	2.3119		4.0076	5.7840	6.0654	4.7880	2.3797	0.9954
H10	2.1505	1.0868	2.1778	3.4286	3.8977	3.4166	2.6391	2.5337	4.0076		2.5143	4.3305	4.9844	4.2990	4.5419
H11	3.4143	2.1613	1.0866	2.1667	3.4227	3.9060	4.6351	4.9357	5.7840	2.5143		2.4957	4.3198	4.9904	6.5569
H12	3.8894	3.4177	2.1665	1.0867	2.1662	3.4221	5.3789	6.1632	6.0654	4.3305	2.4957		2.4929	4.3281	7.0193
H13	3.4108	3.8980	3.4219	2.1651	1.0867	2.1608	4.6889	5.8118	4.7880	4.9844	4.3198	2.4929		2.5069	5.7802
H14	2.1565	3.4195	3.9038	3.4288	2.1744	1.0845	2.7452	3.9841	2.3797	4.2990	4.9904	4.3281	2.5069		3.3448
H15	3.2368	4.4037	5.6436	5.9488	5.1410	3.7374	1.9426	2.3632	0.9954	4.5419	6.5569	7.0193	5.7802	3.3448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.742	C1	C2	H10	118.713
C1	C6	C5	119.317	C1	C6	H14	119.432
C1	C7	O8	126.005	C1	C7	O9	111.472
C2	C1	C6	120.715	C2	C1	C7	117.375
C2	C3	C4	119.953	C2	C3	H11	119.994
C3	C2	H10	121.544	C3	C4	C5	119.973
C3	C4	H12	120.023	C4	C3	H11	120.052
C4	C5	C6	120.299	C4	C5	H13	119.907
C5	C4	H12	120.004	C5	C6	H14	121.251
C6	C1	C7	121.910	C6	C5	H13	119.794
C7	O9	H15	107.490	O8	C7	O9	122.522

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

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