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	hartrees
Energy at 0K	-420.791560
Energy at 298.15K	-420.798757
HF Energy	-420.791560
Nuclear repulsion energy	406.318285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3688	102.89
2	A'	3241	3100	1.90
3	A'	3227	3087	11.28
4	A'	3216	3076	7.89
5	A'	3206	3067	10.85
6	A'	3193	3054	1.45
7	A'	1855	1774	346.90
8	A'	1682	1608	15.56
9	A'	1662	1590	5.53
10	A'	1542	1475	3.85
11	A'	1497	1432	18.71
12	A'	1405	1344	142.19
13	A'	1357	1298	7.71
14	A'	1343	1285	2.65
15	A'	1231	1177	202.85
16	A'	1205	1152	69.46
17	A'	1191	1139	1.12
18	A'	1140	1091	54.35
19	A'	1112	1063	36.01
20	A'	1058	1012	11.98
21	A'	1027	982	0.46
22	A'	788	754	14.76
23	A'	650	622	54.32
24	A'	636	608	0.04
25	A'	504	482	5.45
26	A'	389	372	4.92
27	A'	220	211	1.47
28	A"	1030	986	0.05
29	A"	1018	973	0.39
30	A"	972	930	1.32
31	A"	877	839	0.01
32	A"	836	799	0.61
33	A"	736	704	133.53
34	A"	711	680	21.04
35	A"	604	577	65.74
36	A"	438	419	10.67
37	A"	417	399	0.74
38	A"	157	150	1.01
39	A"	69	66	1.06

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.271	-0.354
C3	1.411	-1.733
C4	0.282	-2.544
C5	-0.987	-1.976
C6	-1.132	-0.597
C7	-0.095	1.698
O8	0.844	2.452
O9	-1.363	2.156
H10	2.134	0.300
H11	2.399	-2.177
H12	0.391	-3.622
H13	-1.865	-2.610
H14	-2.115	-0.146
H15	-1.297	3.118

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3935	2.4064	2.7751	2.4046	1.3938	1.4845	2.3893	2.3701	2.1360	3.3891	3.8590	3.3871	2.1463	3.1781
C2	1.3935		1.3856	2.4030	2.7800	2.4152	2.4654	2.8385	3.6385	1.0829	2.1436	3.3847	3.8638	3.3929	4.3188
C3	2.4064	1.3856		1.3903	2.4096	2.7847	3.7468	4.2230	4.7764	2.1576	1.0836	2.1472	3.3916	3.8665	5.5554
C4	2.7751	2.4030	1.3903		1.3896	2.4061	4.2589	5.0276	4.9793	3.3941	2.1490	1.0839	2.1481	3.3903	5.8781
C5	2.4046	2.7800	2.4096	1.3896		1.3870	3.7810	4.7917	4.1491	3.8627	3.3916	2.1466	1.0838	2.1499	5.1038
C6	1.3938	2.4152	2.7847	2.4061	1.3870		2.5184	3.6331	2.7624	3.3869	3.8684	3.3872	2.1432	1.0818	3.7187
C7	1.4845	2.4654	3.7468	4.2589	3.7810	2.5184		1.2041	1.3480	2.6315	4.6084	5.3427	4.6582	2.7358	1.8603
O8	2.3893	2.8385	4.2230	5.0276	4.7917	3.6331	1.2041		2.2266	2.5093	4.8832	6.0912	5.7419	3.9382	2.2421
O9	2.3701	3.6385	4.7764	4.9793	4.1491	2.7624	1.3480	2.2266		3.9591	5.7381	6.0386	4.7928	2.4222	0.9646
H10	2.1360	1.0829	2.1576	3.3941	3.8627	3.3869	2.6315	2.5093	3.9591		2.4910	4.2922	4.9464	4.2730	4.4402
H11	3.3891	2.1436	1.0836	2.1490	3.3916	3.8684	4.6084	4.8832	5.7381	2.4910		2.4741	4.2864	4.9501	6.4574
H12	3.8590	3.3847	2.1472	1.0839	2.1466	3.3872	5.3427	6.0912	6.0386	4.2922	2.4741		2.4729	4.2854	6.9487
H13	3.3871	3.8638	3.3916	2.1481	1.0838	2.1432	4.6582	5.7419	4.7928	4.9464	4.2864	2.4729		2.4767	5.7569
H14	2.1463	3.3929	3.8665	3.3903	2.1499	1.0818	2.7358	3.9382	2.4222	4.2730	4.9501	4.2854	2.4767		3.3657
H15	3.1781	4.3188	5.5554	5.8781	5.1038	3.7187	1.8603	2.2421	0.9646	4.4402	6.4574	6.9487	5.7569	3.3657

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

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

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