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	hartrees
Energy at 0K	-419.671902
Energy at 298.15K	-419.678982
HF Energy	-418.358756
Nuclear repulsion energy	402.458725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3645	87.29
2	A'	3248	3116	2.49
3	A'	3243	3111	4.45
4	A'	3228	3096	15.00
5	A'	3216	3086	11.34
6	A'	3203	3073	0.26
7	A'	1846	1772	280.74
8	A'	1683	1615	12.97
9	A'	1662	1594	4.05
10	A'	1542	1479	6.41
11	A'	1491	1431	19.51
12	A'	1419	1361	118.01
13	A'	1340	1286	6.70
14	A'	1322	1268	3.94
15	A'	1243	1193	207.39
16	A'	1194	1146	26.43
17	A'	1171	1123	0.48
18	A'	1134	1088	55.97
19	A'	1100	1055	22.88
20	A'	1051	1008	7.64
21	A'	1013	972	0.58
22	A'	781	749	14.99
23	A'	639	613	49.85
24	A'	623	597	0.15
25	A'	497	477	4.53
26	A'	384	369	5.23
27	A'	218	209	1.20
28	A"	987	947	0.03
29	A"	982	942	0.04
30	A"	947	909	0.49
31	A"	871	836	0.04
32	A"	818	785	1.17
33	A"	730	700	126.95
34	A"	654	628	3.38
35	A"	592	568	59.59
36	A"	428	410	8.36
37	A"	408	392	0.59
38	A"	161	154	0.86
39	A"	68	66	0.79

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.283	-0.356
C3	1.420	-1.752
C4	0.276	-2.570
C5	-1.006	-1.991
C6	-1.147	-0.594
C7	-0.090	1.721
O8	0.864	2.470
O9	-1.370	2.168
H10	2.159	0.301
H11	2.419	-2.204
H12	0.382	-3.661
H13	-1.896	-2.629
H14	-2.140	-0.136
H15	-1.297	3.137

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4084	2.4338	2.8082	2.4327	1.4085	1.4992	2.4064	2.3782	2.1602	3.4270	3.9042	3.4257	2.1700	3.1880
C2	1.4084		1.4028	2.4329	2.8129	2.4419	2.4899	2.8569	3.6623	1.0943	2.1686	3.4258	3.9085	3.4305	4.3422
C3	2.4338	1.4028		1.4072	2.4378	2.8167	3.7872	4.2586	4.8120	2.1815	1.0956	2.1731	3.4308	3.9103	5.5931
C4	2.8082	2.4329	1.4072		1.4062	2.4356	4.3066	5.0747	5.0162	3.4335	2.1741	1.0960	2.1729	3.4299	5.9197
C5	2.4327	2.8129	2.4378	1.4062		1.4046	3.8227	4.8370	4.1749	3.9070	3.4308	2.1717	1.0956	2.1747	5.1359
C6	1.4085	2.4419	2.8167	2.4356	1.4046		2.5438	3.6647	2.7705	3.4245	3.9123	3.4278	2.1688	1.0936	3.7331
C7	1.4992	2.4899	3.7872	4.3066	3.8227	2.5438		1.2138	1.3557	2.6600	4.6579	5.4026	4.7093	2.7652	1.8600
O8	2.4064	2.8569	4.2586	5.0747	4.8370	3.6647	1.2138		2.2548	2.5263	4.9254	6.1502	5.7981	3.9768	2.2614
O9	2.3782	3.6623	4.8120	5.0162	4.1749	2.7705	1.3557	2.2548		3.9927	5.7851	6.0870	4.8254	2.4288	0.9714
H10	2.1602	1.0943	2.1815	3.4335	3.9070	3.4245	2.6600	2.5263	3.9927		2.5177	4.3418	5.0026	4.3209	4.4702
H11	3.4270	2.1686	1.0956	2.1741	3.4308	3.9123	4.6579	4.9254	5.7851	2.5177		2.5042	4.3360	5.0058	6.5055
H12	3.9042	3.4258	2.1731	1.0960	2.1717	3.4278	5.4026	6.1502	6.0870	4.3418	2.5042		2.5019	4.3351	7.0022
H13	3.4257	3.9085	3.4308	2.1729	1.0956	2.1688	4.7093	5.7981	4.8254	5.0026	4.3360	2.5019		2.5049	5.7964
H14	2.1700	3.4305	3.9103	3.4299	2.1747	1.0936	2.7652	3.9768	2.4288	4.3209	5.0058	4.3351	2.5049		3.3792
H15	3.1880	4.3422	5.5931	5.9197	5.1359	3.7331	1.8600	2.2614	0.9714	4.4702	6.5055	7.0022	5.7964	3.3792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.933	C1	C2	H10	118.805
C1	C6	C5	119.711	C1	C6	H14	119.763
C1	C7	O8	124.668	C1	C7	O9	112.729
C2	C1	C6	120.189	C2	C1	C7	117.785
C2	C3	C4	119.950	C2	C3	H11	119.947
C3	C2	H10	121.262	C3	C4	C5	120.107
C3	C4	H12	119.969	C4	C3	H11	120.103
C4	C5	C6	120.109	C4	C5	H13	120.072
C5	C4	H12	119.924	C5	C6	H14	120.525
C6	C1	C7	122.026	C6	C5	H13	119.819
C7	O9	H15	104.922	O8	C7	O9	122.603

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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