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	hartrees
Energy at 0K	-419.706868
Energy at 298.15K	-419.713853
HF Energy	-418.376315
Nuclear repulsion energy	401.869998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3584	99.62
2	A'	3243	3110	2.93
3	A'	3235	3103	6.83
4	A'	3226	3094	6.76
5	A'	3217	3085	7.50
6	A'	3205	3074	0.13
7	A'	1772	1699	286.02
8	A'	1639	1571	7.89
9	A'	1618	1552	6.00
10	A'	1498	1437	10.06
11	A'	1484	1423	2.60
12	A'	1450	1390	15.41
13	A'	1373	1317	115.45
14	A'	1309	1255	3.72
15	A'	1215	1165	155.76
16	A'	1182	1133	31.07
17	A'	1167	1119	0.43
18	A'	1102	1056	49.37
19	A'	1080	1036	102.29
20	A'	1036	994	18.92
21	A'	997	956	2.39
22	A'	764	733	9.02
23	A'	623	597	43.18
24	A'	610	585	0.11
25	A'	494	473	5.70
26	A'	380	364	5.08
27	A'	214	205	1.40
28	A"	954	915	0.05
29	A"	940	901	0.01
30	A"	916	879	1.18
31	A"	847	813	0.06
32	A"	808	775	0.30
33	A"	714	684	133.84
34	A"	650	623	16.88
35	A"	603	578	44.22
36	A"	427	409	8.00
37	A"	400	384	0.24
38	A"	162	155	0.69
39	A"	58	55	0.87

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.296	-0.332
C3	1.453	-1.727
C4	0.322	-2.567
C5	-0.970	-2.006
C6	-1.137	-0.610
C7	-0.119	1.713
O8	0.823	2.493
O9	-1.419	2.136
H10	2.160	0.337
H11	2.456	-2.162
H12	0.446	-3.654
H13	-1.848	-2.658
H14	-2.137	-0.171
H15	-1.372	3.109

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4106	2.4337	2.8105	2.4328	1.4110	1.4924	2.4122	2.3807	2.1627	3.4255	3.9046	3.4246	2.1729	3.1934
C2	1.4106		1.4041	2.4380	2.8171	2.4488	2.4866	2.8640	3.6696	1.0931	2.1672	3.4288	3.9109	3.4362	4.3538
C3	2.4337	1.4041		1.4087	2.4386	2.8204	3.7822	4.2667	4.8144	2.1826	1.0939	2.1737	3.4297	3.9124	5.6006
C4	2.8105	2.4380	1.4087		1.4080	2.4404	4.3023	5.0843	5.0152	3.4373	2.1729	1.0941	2.1718	3.4330	5.9231
C5	2.4328	2.8171	2.4386	1.4080		1.4056	3.8149	4.8427	4.1668	3.9099	3.4299	2.1726	1.0939	2.1750	5.1308
C6	1.4110	2.4488	2.8204	2.4404	1.4056		2.5364	3.6701	2.7612	3.4304	3.9143	3.4306	2.1676	1.0921	3.7268
C7	1.4924	2.4866	3.7822	4.3023	3.8149	2.5364		1.2229	1.3677	2.6616	4.6528	5.3963	4.7003	2.7599	1.8757
O8	2.4122	2.8640	4.2667	5.0843	4.8427	3.6701	1.2229		2.2705	2.5360	4.9332	6.1580	5.8020	3.9813	2.2794
O9	2.3807	3.6696	4.8144	5.0152	4.1668	2.7612	1.3677	2.2705		4.0059	5.7880	6.0834	4.8134	2.4157	0.9738
H10	2.1627	1.0931	2.1826	3.4373	3.9099	3.4304	2.6616	2.5360	4.0059		2.5174	4.3438	5.0038	4.3263	4.4890
H11	3.4255	2.1672	1.0939	2.1729	3.4299	3.9143	4.6528	4.9332	5.7880	2.5174		2.5034	4.3332	5.0063	6.5146
H12	3.9046	3.4288	2.1737	1.0941	2.1726	3.4306	5.3963	6.1580	6.0834	4.3438	2.5034		2.5012	4.3364	7.0029
H13	3.4246	3.9109	3.4297	2.1718	1.0939	2.1676	4.7003	5.8020	4.8134	5.0038	4.3332	2.5012		2.5041	5.7866
H14	2.1729	3.4362	3.9124	3.4330	2.1750	1.0921	2.7599	3.9813	2.4157	4.3263	5.0063	4.3364	2.5041		3.3675
H15	3.1934	4.3538	5.6006	5.9231	5.1308	3.7268	1.8757	2.2794	0.9738	4.4890	6.5146	7.0029	5.7866	3.3675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.682	C1	C2	H10	118.958
C1	C6	C5	119.479	C1	C6	H14	119.936
C1	C7	O8	125.047	C1	C7	O9	112.619
C2	C1	C6	120.426	C2	C1	C7	117.840
C2	C3	C4	120.166	C2	C3	H11	119.845
C3	C2	H10	121.360	C3	C4	C5	119.941
C3	C4	H12	120.051	C4	C3	H11	119.989
C4	C5	C6	120.306	C4	C5	H13	119.946
C5	C4	H12	120.008	C5	C6	H14	120.585
C6	C1	C7	121.734	C6	C5	H13	119.748
C7	O9	H15	105.222	O8	C7	O9	122.334

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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