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	hartrees
Energy at 0K	-416.851336
Energy at 298.15K	-416.858426
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	3358	36.16
2	A'	3241	3094	1.29
3	A'	3222	3076	10.65
4	A'	3212	3066	8.26
5	A'	3201	3056	7.23
6	A'	3191	3046	0.09
7	A'	1735	1656	122.89
8	A'	1613	1540	3.32
9	A'	1591	1519	7.07
10	A'	1536	1467	4.28
11	A'	1500	1433	13.24
12	A'	1403	1340	79.07
13	A'	1384	1322	8.24
14	A'	1334	1273	1.62
15	A'	1246	1190	0.67
16	A'	1240	1183	0.09
17	A'	1203	1149	131.03
18	A'	1115	1064	14.52
19	A'	1059	1011	52.60
20	A'	1056	1009	168.91
21	A'	1016	970	17.23
22	A'	770	735	3.63
23	A'	656	626	0.32
24	A'	637	608	47.35
25	A'	497	475	6.30
26	A'	389	371	7.88
27	A'	218	209	0.78
28	A"	944	901	0.18
29	A"	938	896	0.00
30	A"	910	869	2.76
31	A"	856	817	0.03
32	A"	797	761	2.17
33	A"	717	684	148.24
34	A"	670	640	22.40
35	A"	592	566	95.98
36	A"	429	409	9.26
37	A"	419	401	5.09
38	A"	163	156	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)