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	hartrees
Energy at 0K	-419.429734
Energy at 298.15K	-419.437118
Nuclear repulsion energy	408.065165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4024	3739	102.98
2	A'	3357	3119	2.70
3	A'	3351	3114	4.43
4	A'	3333	3097	18.77
5	A'	3323	3087	14.09
6	A'	3308	3074	0.58
7	A'	1957	1818	418.89
8	A'	1765	1640	17.86
9	A'	1742	1618	4.94
10	A'	1622	1507	4.59
11	A'	1568	1457	26.58
12	A'	1484	1379	139.25
13	A'	1422	1321	7.98
14	A'	1355	1259	17.99
15	A'	1314	1221	287.18
16	A'	1264	1174	25.32
17	A'	1224	1138	2.18
18	A'	1197	1112	52.44
19	A'	1157	1075	17.88
20	A'	1101	1023	7.73
21	A'	1063	988	0.43
22	A'	823	764	20.13
23	A'	679	631	61.17
24	A'	658	611	0.08
25	A'	525	487	5.26
26	A'	403	375	5.69
27	A'	229	213	1.48
28	A"	1029	956	0.09
29	A"	1016	944	0.10
30	A"	994	924	0.90
31	A"	913	849	0.02
32	A"	871	810	5.38
33	A"	776	721	187.64
34	A"	681	633	3.80
35	A"	626	582	80.42
36	A"	452	420	11.63
37	A"	433	402	0.68
38	A"	170	158	1.18
39	A"	69	64	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.269	-0.348
C3	1.410	-1.724
C4	0.285	-2.536
C5	-0.982	-1.971
C6	-1.127	-0.594
C7	-0.099	1.699
O8	0.835	2.440
O9	-1.356	2.142
H10	2.129	0.298
H11	2.394	-2.163
H12	0.395	-3.608
H13	-1.855	-2.603
H14	-2.107	-0.150
H15	-1.327	3.093

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3896	2.4004	2.7687	2.3994	1.3895	1.4843	2.3737	2.3539	2.1308	3.3771	3.8467	3.3760	2.1389	3.1663
C2	1.3896		1.3832	2.3987	2.7747	2.4089	2.4621	2.8222	3.6184	1.0762	2.1358	3.3749	3.8521	3.3818	4.3105
C3	2.4004	1.3832		1.3876	2.4046	2.7781	3.7411	4.2041	4.7541	2.1465	1.0774	2.1400	3.3810	3.8536	5.5406
C4	2.7687	2.3987	1.3876		1.3865	2.4011	4.2523	5.0063	4.9575	3.3814	2.1418	1.0780	2.1405	3.3784	5.8551
C5	2.3994	2.7747	2.4046	1.3865		1.3850	3.7752	4.7708	4.1306	3.8508	3.3811	2.1389	1.0775	2.1410	5.0762
C6	1.3895	2.4089	2.7781	2.4011	1.3850		2.5134	3.6134	2.7458	3.3768	3.8555	3.3769	2.1364	1.0755	3.6926
C7	1.4843	2.4621	3.7411	4.2523	3.7752	2.5134		1.1917	1.3332	2.6316	4.5972	5.3303	4.6466	2.7301	1.8578
O8	2.3737	2.8222	4.2041	5.0063	4.7708	3.6134	1.1917		2.2107	2.5028	4.8608	6.0644	5.7153	3.9195	2.2577
O9	2.3539	3.6184	4.7541	4.9575	4.1306	2.7458	1.3332	2.2107		3.9429	5.7099	6.0112	4.7712	2.4122	0.9514
H10	2.1308	1.0762	2.1465	3.3814	3.8508	3.3768	2.6316	2.5028	3.9429		2.4761	4.2741	4.9282	4.2599	4.4446
H11	3.3771	2.1358	1.0774	2.1418	3.3811	3.8555	4.5972	4.8608	5.7099	2.4761		2.4662	4.2712	4.9310	6.4403
H12	3.8467	3.3749	2.1400	1.0780	2.1389	3.3769	5.3303	6.0644	6.0112	4.2741	2.4662		2.4642	4.2685	6.9190
H13	3.3760	3.8521	3.3810	2.1405	1.0775	2.1364	4.6466	5.7153	4.7712	4.9282	4.2712	2.4642		2.4658	5.7204
H14	2.1389	3.3818	3.8536	3.3784	2.1410	1.0755	2.7301	3.9195	2.4122	4.2599	4.9310	4.2685	2.4658		3.3357
H15	3.1663	4.3105	5.5406	5.8551	5.0762	3.6926	1.8578	2.2577	0.9514	4.4446	6.4403	6.9190	5.7204	3.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.924	C1	C2	H10	119.017
C1	C6	C5	119.720	C1	C6	H14	119.846
C1	C7	O8	124.649	C1	C7	O9	113.219
C2	C1	C6	120.175	C2	C1	C7	117.862
C2	C3	C4	119.929	C2	C3	H11	119.937
C3	C2	H10	121.059	C3	C4	C5	120.178
C3	C4	H12	119.922	C4	C3	H11	120.133
C4	C5	C6	120.072	C4	C5	H13	120.093
C5	C4	H12	119.899	C5	C6	H14	120.434
C6	C1	C7	121.962	C6	C5	H13	119.834
C7	O9	H15	107.645	O8	C7	O9	122.132

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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