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	hartrees
Energy at 0K	-419.783217
Energy at 298.15K	-419.790140
HF Energy	-418.425474
Nuclear repulsion energy	404.772273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3713	90.50
2	A'	3247	3101	2.50
3	A'	3241	3096	4.50
4	A'	3226	3081	15.10
5	A'	3216	3071	11.71
6	A'	3203	3059	0.26
7	A'	1895	1810	308.67
8	A'	1688	1613	9.66
9	A'	1667	1592	4.74
10	A'	1553	1483	5.29
11	A'	1502	1435	19.60
12	A'	1428	1364	116.62
13	A'	1356	1295	6.72
14	A'	1317	1258	5.71
15	A'	1256	1200	240.48
16	A'	1209	1155	19.61
17	A'	1183	1129	0.39
18	A'	1146	1095	61.73
19	A'	1110	1060	23.54
20	A'	1058	1010	7.87
21	A'	1019	974	0.55
22	A'	789	754	19.20
23	A'	651	621	51.48
24	A'	630	601	0.08
25	A'	503	480	4.57
26	A'	388	370	4.94
27	A'	221	211	1.17
28	A"	953	911	0.04
29	A"	936	894	0.08
30	A"	913	872	0.71
31	A"	860	821	0.03
32	A"	800	764	2.36
33	A"	725	693	138.39
34	A"	571	545	70.94
35	A"	502	480	2.50
36	A"	414	396	9.62
37	A"	396	378	0.94
38	A"	158	151	0.94
39	A"	55	52	0.66

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.280	-0.348
C3	1.422	-1.735
C4	0.290	-2.556
C5	-0.987	-1.987
C6	-1.136	-0.598
C7	-0.100	1.713
O8	0.841	2.460
O9	-1.375	2.153
H10	2.146	0.306
H11	2.415	-2.177
H12	0.402	-3.637
H13	-1.867	-2.623
H14	-2.123	-0.149
H15	-1.318	3.114

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4005	2.4186	2.7922	2.4179	1.4004	1.4960	2.3920	2.3717	2.1473	3.4031	3.8788	3.4021	2.1554	3.1793
C2	1.4005		1.3948	2.4204	2.7971	2.4291	2.4805	2.8418	3.6474	1.0850	2.1528	3.4046	3.8833	3.4091	4.3282
C3	2.4186	1.3948		1.3991	2.4222	2.8002	3.7698	4.2353	4.7902	2.1660	1.0863	2.1584	3.4070	3.8845	5.5700
C4	2.7922	2.4204	1.3991		1.3978	2.4227	4.2876	5.0466	4.9953	3.4118	2.1586	1.0866	2.1575	3.4086	5.8939
C5	2.4179	2.7971	2.4222	1.3978		1.3968	3.8048	4.8076	4.1581	3.8819	3.4068	2.1570	1.0863	2.1607	5.1113
C6	1.4004	2.4291	2.8002	2.4227	1.3968		2.5329	3.6414	2.7615	3.4041	3.8864	3.4064	2.1534	1.0843	3.7162
C7	1.4960	2.4805	3.7698	4.2876	3.8048	2.5329		1.2013	1.3486	2.6499	4.6326	5.3741	4.6830	2.7501	1.8561
O8	2.3920	2.8418	4.2353	5.0466	4.8076	3.6414	1.2013		2.2371	2.5177	4.8969	6.1129	5.7597	3.9491	2.2561
O9	2.3717	3.6474	4.7902	4.9953	4.1581	2.7615	1.3486	2.2371		3.9754	5.7545	6.0570	4.8021	2.4211	0.9623
H10	2.1473	1.0850	2.1660	3.4118	3.8819	3.4041	2.6499	2.5177	3.9754		2.4982	4.3119	4.9682	4.2932	4.4586
H11	3.4031	2.1528	1.0863	2.1586	3.4068	3.8864	4.6326	4.8969	5.7545	2.4982		2.4866	4.3047	4.9707	6.4753
H12	3.8788	3.4046	2.1584	1.0866	2.1570	3.4064	5.3741	6.1129	6.0570	4.3119	2.4866		2.4848	4.3063	6.9668
H13	3.4021	3.8833	3.4070	2.1575	1.0863	2.1534	4.6830	5.7597	4.8021	4.9682	4.3047	2.4848		2.4877	5.7636
H14	2.1554	3.4091	3.8845	3.4086	2.1607	1.0843	2.7501	3.9491	2.4211	4.2932	4.9707	4.3063	2.4877		3.3610
H15	3.1793	4.3282	5.5700	5.8939	5.1113	3.7162	1.8561	2.2561	0.9623	4.4586	6.4753	6.9668	5.7636	3.3610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.815	C1	C2	H10	118.969
C1	C6	C5	119.623	C1	C6	H14	119.787
C1	C7	O8	124.589	C1	C7	O9	112.871
C2	C1	C6	120.281	C2	C1	C7	117.782
C2	C3	C4	120.075	C2	C3	H11	119.871
C3	C2	H10	121.216	C3	C4	C5	120.005
C3	C4	H12	120.013	C4	C3	H11	120.054
C4	C5	C6	120.202	C4	C5	H13	120.052
C5	C4	H12	119.982	C5	C6	H14	120.590
C6	C1	C7	121.937	C6	C5	H13	119.747
C7	O9	H15	105.656	O8	C7	O9	122.540

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

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

States and conformations

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