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	hartrees
Energy at 0K	-73.988260
Energy at 298.15K	-73.995125
HF Energy	-73.140295
Nuclear repulsion energy	201.608280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3498	54.15
2	A	3177	3100	5.66
3	A	3161	3085	20.35
4	A	3150	3074	24.55
5	A	3137	3062	16.74
6	A	3125	3050	0.31
7	A	1651	1611	186.29
8	A	1603	1564	14.95
9	A	1580	1542	23.36
10	A	1502	1466	11.21
11	A	1460	1425	12.22
12	A	1367	1334	3.22
13	A	1353	1320	3.62
14	A	1333	1301	84.51
15	A	1213	1184	1.74
16	A	1191	1162	0.29
17	A	1183	1155	133.90
18	A	1092	1065	5.78
19	A	1080	1054	2.43
20	A	1033	1008	19.69
21	A	1013	989	200.63
22	A	981	958	58.08
23	A	946	923	3.96
24	A	903	881	4.45
25	A	831	811	0.07
26	A	771	752	14.60
27	A	738	721	1.57
28	A	693	676	31.84
29	A	667	651	123.26
30	A	622	607	0.38
31	A	596	582	39.04
32	A	576	562	119.75
33	A	480	468	7.16
34	A	407	397	9.35
35	A	388	378	0.53
36	A	368	360	9.70
37	A	210	205	0.81
38	A	157	154	0.81
39	A	50	49	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.220	0.041	0.021
C2	-0.531	1.258	-0.013
C3	-1.954	1.207	0.021
C4	-2.627	-0.055	-0.021
C5	-1.869	-1.267	0.015
C6	-0.444	-1.225	-0.019
C7	1.725	0.139	0.002
O8	2.403	1.207	-0.010
O9	2.351	-1.138	0.005
H10	-0.000	2.214	0.018
H11	-2.531	2.136	-0.006
H12	-3.719	-0.093	0.005
H13	-2.382	-2.232	-0.017
H14	0.142	-2.144	0.010
H15	3.333	-1.021	-0.003

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4306	2.4672	2.8487	2.4652	1.4305	1.5076	2.4750	2.4360	2.1836	3.4579	3.9419	3.4559	2.1871	3.2892
C2	1.4306		1.4250	2.4732	2.8580	2.4849	2.5181	2.9347	3.7486	1.0930	2.1843	3.4630	3.9513	3.4689	4.4862
C3	2.4672	1.4250		1.4299	2.4748	2.8627	3.8309	4.3580	4.9030	2.1981	1.0938	2.1917	3.4658	3.9530	5.7377
C4	2.8487	2.4732	1.4299		1.4294	2.4762	4.3554	5.1858	5.0946	3.4703	2.1925	1.0938	2.1913	3.4691	6.0374
C5	2.4652	2.8580	2.4748	1.4294		1.4261	3.8589	4.9371	4.2228	3.9503	3.4661	2.1911	1.0939	2.1949	5.2081
C6	1.4305	2.4849	2.8627	2.4762	1.4261		2.5618	3.7447	2.7971	3.4673	3.9558	3.4654	2.1841	1.0911	3.7827
C7	1.5076	2.5181	3.8309	4.3554	3.8589	2.5618		1.2658	1.4224	2.6986	4.7011	5.4488	4.7419	2.7776	1.9831
O8	2.4750	2.9347	4.3580	5.1858	4.9371	3.7447	1.2658		2.3457	2.6065	5.0213	6.2592	5.8931	4.0427	2.4144
O9	2.4360	3.7486	4.9030	5.0946	4.2228	2.7971	1.4224	2.3457		4.0949	5.8787	6.1602	4.8583	2.4274	0.9884
H10	2.1836	1.0930	2.1981	3.4703	3.9503	3.4673	2.6986	2.6065	4.0949		2.5320	4.3759	5.0438	4.3605	4.6453
H11	3.4579	2.1843	1.0938	2.1925	3.4661	3.9558	4.7011	5.0213	5.8787	2.5320		2.5252	4.3706	5.0465	6.6600
H12	3.9419	3.4630	2.1917	1.0938	2.1911	3.4654	5.4488	6.2592	6.1602	4.3759	2.5252		2.5234	4.3730	7.1132
H13	3.4559	3.9513	3.4658	2.1913	1.0939	2.1841	4.7419	5.8931	4.8583	5.0438	4.3706	2.5234		2.5261	5.8419
H14	2.1871	3.4689	3.9530	3.4691	2.1949	1.0911	2.7776	4.0427	2.4274	4.3605	5.0465	4.3730	2.5261		3.3824
H15	3.2892	4.4862	5.7377	6.0374	5.2081	3.7827	1.9831	2.4144	0.9884	4.6453	6.6600	7.1132	5.8419	3.3824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.541	C1	C2	H10	119.224
C1	C6	C5	119.301	C1	C6	H14	119.704
C1	C7	O8	126.137	C1	C7	O9	112.449
C2	C1	C6	120.569	C2	C1	C7	117.948
C2	C3	C4	120.063	C2	C3	H11	119.698
C3	C2	H10	121.051	C3	C4	C5	119.881
C3	C4	H12	119.960	C4	C3	H11	120.044
C4	C5	C6	120.261	C4	C5	H13	119.971
C5	C4	H12	119.954	C5	C6	H14	120.797
C6	C1	C7	121.347	C6	C5	H13	119.569
C7	O9	H15	109.359	O8	C7	O9	121.413

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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