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	hartrees
Energy at 0K	-419.595758
Energy at 298.15K	-419.602655
HF Energy	-418.320780
Nuclear repulsion energy	404.650058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3480	98.91
2	A'	3265	3076	1.84
3	A'	3257	3069	4.46
4	A'	3246	3058	11.83
5	A'	3237	3050	10.13
6	A'	3226	3039	0.22
7	A'	1837	1731	232.71
8	A'	1685	1587	8.44
9	A'	1664	1567	6.10
10	A'	1559	1469	4.41
11	A'	1512	1425	19.10
12	A'	1477	1391	2.04
13	A'	1419	1337	141.97
14	A'	1368	1289	3.99
15	A'	1244	1172	105.09
16	A'	1228	1157	108.27
17	A'	1220	1149	1.79
18	A'	1143	1077	40.74
19	A'	1119	1054	82.43
20	A'	1068	1006	14.22
21	A'	1025	966	1.37
22	A'	785	740	11.42
23	A'	637	601	52.20
24	A'	632	596	0.05
25	A'	501	472	5.73
26	A'	388	366	5.87
27	A'	222	209	1.22
28	A"	917	864	0.32
29	A"	910	858	0.20
30	A"	896	844	0.85
31	A"	850	801	0.14
32	A"	786	741	0.06
33	A"	722	681	160.71
34	A"	634	597	65.25
35	A"	529	498	1.15
36	A"	419	395	6.25
37	A"	398	375	0.49
38	A"	158	149	0.76
39	A"	57	53	0.69

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.277	-0.351
C3	1.414	-1.736
C4	0.281	-2.551
C5	-0.991	-1.978
C6	-1.139	-0.593
C7	-0.092	1.700
O8	0.861	2.462
O9	-1.377	2.146
H10	2.144	0.304
H11	2.405	-2.181
H12	0.389	-3.633
H13	-1.873	-2.613
H14	-2.126	-0.141
H15	-1.307	3.123

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3985	2.4130	2.7855	2.4111	1.3990	1.4831	2.4022	2.3679	2.1453	3.3984	3.8727	3.3964	2.1560	3.1839
C2	1.3985		1.3916	2.4155	2.7915	2.4277	2.4658	2.8437	3.6439	1.0861	2.1500	3.4002	3.8784	3.4088	4.3295
C3	2.4130	1.3916		1.3961	2.4174	2.7968	3.7513	4.2342	4.7809	2.1658	1.0869	2.1564	3.4023	3.8819	5.5687
C4	2.7855	2.4155	1.3961		1.3956	2.4191	4.2679	5.0473	4.9816	3.4090	2.1565	1.0871	2.1551	3.4059	5.8926
C5	2.4111	2.7915	2.4174	1.3956		1.3930	3.7864	4.8113	4.1421	3.8774	3.4028	2.1555	1.0869	2.1586	5.1109
C6	1.3990	2.4277	2.7968	2.4191	1.3930		2.5204	3.6515	2.7492	3.4026	3.8836	3.4029	2.1498	1.0851	3.7197
C7	1.4831	2.4658	3.7513	4.2679	3.7864	2.5204		1.2206	1.3602	2.6361	4.6151	5.3550	4.6666	2.7433	1.8711
O8	2.4022	2.8437	4.2342	5.0473	4.8113	3.6515	1.2206		2.2606	2.5110	4.8932	6.1138	5.7653	3.9623	2.2668
O9	2.3679	3.6439	4.7809	4.9816	4.1421	2.7492	1.3602	2.2606		3.9738	5.7471	6.0432	4.7851	2.4068	0.9795
H10	2.1453	1.0861	2.1658	3.4090	3.8774	3.4026	2.6361	2.5110	3.9738		2.4981	4.3099	4.9643	4.2924	4.4562
H11	3.3984	2.1500	1.0869	2.1565	3.4028	3.8836	4.6151	4.8932	5.7471	2.4981		2.4846	4.3004	4.9687	6.4741
H12	3.8727	3.4002	2.1564	1.0871	2.1555	3.4029	5.3550	6.1138	6.0432	4.3099	2.4846		2.4820	4.3032	6.9660
H13	3.3964	3.8784	3.4023	2.1551	1.0869	2.1498	4.6666	5.7653	4.7851	4.9643	4.3004	2.4820		2.4847	5.7642
H14	2.1560	3.4088	3.8819	3.4059	2.1586	1.0851	2.7433	3.9623	2.4068	4.2924	4.9687	4.3032	2.4847		3.3655
H15	3.1839	4.3295	5.5687	5.8926	5.1109	3.7197	1.8711	2.2668	0.9795	4.4562	6.4741	6.9660	5.7642	3.3655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.732	C1	C2	H10	118.873
C1	C6	C5	119.437	C1	C6	H14	119.906
C1	C7	O8	125.083	C1	C7	O9	112.704
C2	C1	C6	120.408	C2	C1	C7	117.643
C2	C3	C4	120.108	C2	C3	H11	119.834
C3	C2	H10	121.395	C3	C4	C5	119.978
C3	C4	H12	120.033	C4	C3	H11	120.058
C4	C5	C6	120.336	C4	C5	H13	119.972
C5	C4	H12	119.989	C5	C6	H14	120.656
C6	C1	C7	121.949	C6	C5	H13	119.691
C7	O9	H15	105.043	O8	C7	O9	122.213

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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

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