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	hartrees
Energy at 0K	-419.716985
Energy at 298.15K	-419.723742
HF Energy	-418.408305
Nuclear repulsion energy	404.326321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3589	77.69
2	A'	3246	3085	2.25
3	A'	3237	3076	5.37
4	A'	3226	3066	13.30
5	A'	3217	3057	11.18
6	A'	3205	3045	0.23
7	A'	1827	1736	255.30
8	A'	1659	1576	7.68
9	A'	1637	1556	6.42
10	A'	1535	1458	4.27
11	A'	1488	1414	19.60
12	A'	1461	1388	1.90
13	A'	1409	1339	108.62
14	A'	1348	1281	6.87
15	A'	1243	1181	236.69
16	A'	1211	1151	29.18
17	A'	1196	1137	0.12
18	A'	1132	1075	56.33
19	A'	1103	1048	54.95
20	A'	1051	999	12.87
21	A'	1010	960	1.13
22	A'	780	741	15.30
23	A'	641	609	50.38
24	A'	624	593	0.05
25	A'	499	475	5.88
26	A'	385	366	4.88
27	A'	220	209	1.20
28	A"	885	841	0.29
29	A"	875	832	0.07
30	A"	868	825	0.81
31	A"	828	787	0.08
32	A"	785	746	4.10
33	A"	712	676	171.78
34	A"	610	580	73.43
35	A"	432	411	0.33
36	A"	404	384	8.04
37	A"	388	369	1.47
38	A"	155	147	1.49
39	A"	57	54	0.56

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.280	-0.349
C3	1.418	-1.738
C4	0.283	-2.557
C5	-0.993	-1.982
C6	-1.141	-0.592
C7	-0.093	1.707
O8	0.856	2.462
O9	-1.375	2.147
H10	2.147	0.306
H11	2.410	-2.182
H12	0.392	-3.639
H13	-1.875	-2.617
H14	-2.127	-0.140
H15	-1.320	3.114

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4025	2.4203	2.7950	2.4191	1.4027	1.4865	2.3964	2.3642	2.1490	3.4052	3.8823	3.4038	2.1582	3.1773
C2	1.4025		1.3956	2.4230	2.7994	2.4333	2.4726	2.8427	3.6440	1.0863	2.1533	3.4078	3.8861	3.4140	4.3304
C3	2.4203	1.3956		1.4003	2.4240	2.8035	3.7618	4.2371	4.7846	2.1693	1.0867	2.1605	3.4089	3.8889	5.5709
C4	2.7950	2.4230	1.4003		1.3997	2.4260	4.2807	5.0516	4.9876	3.4163	2.1599	1.0873	2.1588	3.4132	5.8929
C5	2.4191	2.7994	2.4240	1.3997		1.3973	3.7975	4.8135	4.1468	3.8855	3.4091	2.1596	1.0867	2.1630	5.1061
C6	1.4027	2.4333	2.8035	2.4260	1.3973		2.5271	3.6493	2.7497	3.4086	3.8901	3.4101	2.1536	1.0854	3.7105
C7	1.4865	2.4726	3.7618	4.2807	3.7975	2.5271		1.2127	1.3549	2.6430	4.6252	5.3680	4.6770	2.7478	1.8665
O8	2.3964	2.8427	4.2371	5.0516	4.8135	3.6493	1.2127		2.2528	2.5137	4.8972	6.1184	5.7668	3.9587	2.2719
O9	2.3642	3.6440	4.7846	4.9876	4.1468	2.7497	1.3549	2.2528		3.9746	5.7503	6.0497	4.7904	2.4079	0.9679
H10	2.1490	1.0863	2.1693	3.4163	3.8855	3.4086	2.6430	2.5137	3.9746		2.5014	4.3173	4.9722	4.2980	4.4623
H11	3.4052	2.1533	1.0867	2.1599	3.4091	3.8901	4.6252	4.8972	5.7503	2.5014		2.4887	4.3071	4.9755	6.4776
H12	3.8823	3.4078	2.1605	1.0873	2.1596	3.4101	5.3680	6.1184	6.0497	4.3173	2.4887		2.4868	4.3113	6.9661
H13	3.4038	3.8861	3.4089	2.1588	1.0867	2.1536	4.6770	5.7668	4.7904	4.9722	4.3071	2.4868		2.4897	5.7574
H14	2.1582	3.4140	3.8889	3.4132	2.1630	1.0854	2.7478	3.9587	2.4079	4.2980	4.9755	4.3113	2.4897		3.3522
H15	3.1773	4.3304	5.5709	5.8929	5.1061	3.7105	1.8665	2.2719	0.9679	4.4623	6.4776	6.9661	5.7574	3.3522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.765	C1	C2	H10	118.873
C1	C6	C5	119.530	C1	C6	H14	119.780
C1	C7	O8	124.895	C1	C7	O9	112.545
C2	C1	C6	120.323	C2	C1	C7	117.688
C2	C3	C4	120.141	C2	C3	H11	119.819
C3	C2	H10	121.361	C3	C4	C5	119.931
C3	C4	H12	120.051	C4	C3	H11	120.040
C4	C5	C6	120.309	C4	C5	H13	119.989
C5	C4	H12	120.018	C5	C6	H14	120.690
C6	C1	C7	121.989	C6	C5	H13	119.702
C7	O9	H15	105.738	O8	C7	O9	122.560

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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