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	hartrees
Energy at 0K	-416.877585
Energy at 298.15K	-416.884664
HF Energy	-415.982093
Nuclear repulsion energy	400.938990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3408	23.76
2	A'	3199	3100	1.43
3	A'	3179	3081	8.76
4	A'	3168	3070	12.39
5	A'	3157	3060	9.54
6	A'	3144	3048	0.34
7	A'	1748	1694	164.22
8	A'	1620	1570	5.59
9	A'	1597	1548	5.72
10	A'	1535	1487	4.50
11	A'	1497	1451	13.78
12	A'	1409	1366	58.52
13	A'	1379	1337	6.32
14	A'	1268	1229	1.90
15	A'	1236	1198	1.46
16	A'	1200	1163	140.58
17	A'	1182	1146	6.54
18	A'	1110	1076	18.70
19	A'	1063	1031	178.28
20	A'	1054	1022	9.55
21	A'	1015	983	13.09
22	A'	768	745	4.36
23	A'	653	633	0.29
24	A'	636	616	50.28
25	A'	495	480	5.62
26	A'	387	375	8.41
27	A'	218	211	0.75
28	A"	960	931	0.13
29	A"	951	922	0.01
30	A"	927	899	2.29
31	A"	860	833	0.02
32	A"	801	777	0.67
33	A"	714	692	157.96
34	A"	677	656	8.35
35	A"	582	564	103.48
36	A"	426	413	9.80
37	A"	417	405	4.42
38	A"	163	158	1.56
39	A"	86	83	0.26

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.299	-0.320
C3	1.475	-1.713
C4	0.350	-2.562
C5	-0.948	-2.015
C6	-1.128	-0.621
C7	-0.127	1.708
O8	0.809	2.514
O9	-1.461	2.111
H10	2.149	0.361
H11	2.479	-2.136
H12	0.485	-3.644
H13	-1.817	-2.674
H14	-2.122	-0.181
H15	-1.479	3.105

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4065	2.4310	2.8033	2.4278	1.4065	1.4936	2.4327	2.3899	2.1537	3.4195	3.8933	3.4163	2.1593	3.2428
C2	1.4065		1.4038	2.4340	2.8147	2.4449	2.4792	2.8764	3.6779	1.0895	2.1653	3.4214	3.9043	3.4234	4.4106
C3	2.4310	1.4038		1.4091	2.4419	2.8221	3.7773	4.2792	4.8209	2.1807	1.0895	2.1695	3.4286	3.9093	5.6519
C4	2.8033	2.4340	1.4091		1.4087	2.4391	4.2961	5.0964	5.0114	3.4320	2.1711	1.0900	2.1694	3.4320	5.9551
C5	2.4278	2.8147	2.4419	1.4087		1.4056	3.8125	4.8581	4.1580	3.9038	3.4293	2.1689	1.0896	2.1776	5.1482
C6	1.4065	2.4449	2.8221	2.4391	1.4056		2.5347	3.6848	2.7524	3.4206	3.9116	3.4254	2.1651	1.0874	3.7431
C7	1.4936	2.4792	3.7773	4.2961	3.8125	2.5347		1.2352	1.3933	2.6449	4.6437	5.3860	4.6958	2.7469	1.9446
O8	2.4327	2.8764	4.2792	5.0964	4.8581	3.6848	1.2352		2.3049	2.5363	4.9407	6.1659	5.8140	3.9812	2.3630
O9	2.3899	3.6779	4.8209	5.0114	4.1580	2.7524	1.3933	2.3049		4.0118	5.7928	6.0744	4.7979	2.3854	0.9945
H10	2.1537	1.0895	2.1807	3.4320	3.9038	3.4206	2.6449	2.5363	4.0118		2.5183	4.3364	4.9934	4.3051	4.5495
H11	3.4195	2.1653	1.0895	2.1711	3.4293	3.9116	4.6437	4.9407	5.7928	2.5183		2.5000	4.3290	4.9988	6.5679
H12	3.8933	3.4214	2.1695	1.0900	2.1689	3.4254	5.3860	6.1659	6.0744	4.3364	2.5000		2.4972	4.3339	7.0288
H13	3.4163	3.9043	3.4286	2.1694	1.0896	2.1651	4.6958	5.8140	4.7979	4.9934	4.3290	2.4972		2.5114	5.7889
H14	2.1593	3.4234	3.9093	3.4320	2.1776	1.0874	2.7469	3.9812	2.3854	4.3051	4.9988	4.3339	2.5114		3.3485
H15	3.2428	4.4106	5.6519	5.9551	5.1482	3.7431	1.9446	2.3630	0.9945	4.5495	6.5679	7.0288	5.7889	3.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.777	C1	C2	H10	118.729
C1	C6	C5	119.384	C1	C6	H14	119.407
C1	C7	O8	125.862	C1	C7	O9	111.711
C2	C1	C6	120.716	C2	C1	C7	117.459
C2	C3	C4	119.837	C2	C3	H11	120.035
C3	C2	H10	121.494	C3	C4	C5	120.133
C3	C4	H12	119.942	C4	C3	H11	120.128
C4	C5	C6	120.153	C4	C5	H13	119.999
C5	C4	H12	119.925	C5	C6	H14	121.209
C6	C1	C7	121.825	C6	C5	H13	119.848
C7	O9	H15	107.889	O8	C7	O9	122.427

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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