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	hartrees
Energy at 0K	-419.004346
Energy at 298.15K	-419.011066
HF Energy	-418.143223
Nuclear repulsion energy	398.959567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3450	57.33
2	A'	3228	3089	3.91
3	A'	3214	3076	15.58
4	A'	3204	3066	15.60
5	A'	3192	3054	12.00
6	A'	3181	3043	0.17
7	A'	1708	1634	166.29
8	A'	1640	1569	7.00
9	A'	1614	1544	11.55
10	A'	1537	1471	6.36
11	A'	1496	1432	14.18
12	A'	1391	1330	3.10
13	A'	1384	1324	95.28
14	A'	1378	1319	2.39
15	A'	1243	1189	2.65
16	A'	1231	1178	0.12
17	A'	1210	1158	141.44
18	A'	1122	1074	6.18
19	A'	1065	1019	76.26
20	A'	1046	1000	164.27
21	A'	1019	975	12.24
22	A'	769	735	1.94
23	A'	642	614	1.08
24	A'	629	602	44.01
25	A'	494	473	6.88
26	A'	384	367	8.48
27	A'	219	209	0.80
28	A"	874	836	0.18
29	A"	870	832	0.18
30	A"	860	823	1.37
31	A"	822	786	0.07
32	A"	741	709	22.36
33	A"	683	653	151.21
34	A"	611	585	120.15
35	A"	488	467	0.00
36	A"	404	387	6.41
37	A"	391	374	1.09
38	A"	154	148	0.81
39	A"	46	44	0.37

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.309	-0.315
C3	1.492	-1.712
C4	0.372	-2.574
C5	-0.933	-2.033
C6	-1.125	-0.636
C7	-0.147	1.706
O8	0.791	2.536
O9	-1.485	2.122
H10	2.163	0.363
H11	2.501	-2.126
H12	0.515	-3.656
H13	-1.798	-2.697
H14	-2.129	-0.213
H15	-1.513	3.106

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4157	2.4432	2.8219	2.4408	1.4156	1.4903	2.4451	2.4111	2.1680	3.4312	3.9127	3.4289	2.1730	3.2563
C2	1.4157		1.4085	2.4457	2.8241	2.4557	2.4911	2.8984	3.7083	1.0905	2.1679	3.4335	3.9149	3.4396	4.4356
C3	2.4432	1.4085		1.4132	2.4455	2.8296	3.7904	4.3057	4.8543	2.1807	1.0907	2.1752	3.4340	3.9185	5.6785
C4	2.8219	2.4457	1.4132		1.4128	2.4494	4.3116	5.1279	5.0505	3.4401	2.1749	1.0908	2.1736	3.4394	5.9853
C5	2.4408	2.8241	2.4455	1.4128		1.4100	3.8204	4.8835	4.1915	3.9145	3.4345	2.1749	1.0908	2.1775	5.1717
C6	1.4156	2.4557	2.8296	2.4494	1.4100		2.5382	3.7064	2.7815	3.4370	3.9203	3.4366	2.1678	1.0889	3.7623
C7	1.4903	2.4911	3.7904	4.3116	3.8204	2.5382		1.2529	1.4019	2.6723	4.6580	5.4024	4.7022	2.7589	1.9566
O8	2.4451	2.8984	4.3057	5.1279	4.8835	3.7064	1.2529		2.3141	2.5705	4.9664	6.1982	5.8387	4.0109	2.3740
O9	2.4111	3.7083	4.8543	5.0505	4.1915	2.7815	1.4019	2.3141		4.0509	5.8258	6.1144	4.8290	2.4223	0.9845
H10	2.1680	1.0905	2.1807	3.4401	3.9145	3.4370	2.6723	2.5705	4.0509		2.5120	4.3433	5.0053	4.3307	4.5875
H11	3.4312	2.1679	1.0907	2.1749	3.4345	3.9203	4.6580	4.9664	5.8258	2.5120		2.5060	4.3362	5.0092	6.5950
H12	3.9127	3.4335	2.1752	1.0908	2.1749	3.4366	5.4024	6.1982	6.1144	4.3433	2.5060		2.5041	4.3407	7.0597
H13	3.4289	3.9149	3.4340	2.1736	1.0908	2.1678	4.7022	5.8387	4.8290	5.0053	4.3362	2.5041		2.5055	5.8100
H14	2.1730	3.4396	3.9185	3.4394	2.1775	1.0889	2.7589	4.0109	2.4223	4.3307	5.0092	4.3407	2.5055		3.3761
H15	3.2563	4.4356	5.6785	5.9853	5.1717	3.7623	1.9566	2.3740	0.9845	4.5875	6.5950	7.0597	5.8100	3.3761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.790	C1	C2	H10	119.208
C1	C6	C5	119.499	C1	C6	H14	119.799
C1	C7	O8	125.865	C1	C7	O9	112.921
C2	C1	C6	120.298	C2	C1	C7	117.998
C2	C3	C4	120.163	C2	C3	H11	119.785
C3	C2	H10	121.002	C3	C4	C5	119.852
C3	C4	H12	120.074	C4	C3	H11	120.052
C4	C5	C6	120.397	C4	C5	H13	119.955
C5	C4	H12	120.074	C5	C6	H14	120.701
C6	C1	C7	121.703	C6	C5	H13	119.647
C7	O9	H15	108.891	O8	C7	O9	121.214

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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