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	hartrees
Energy at 0K	-418.321162
Energy at 298.15K	-418.328533
HF Energy	-418.321162
Nuclear repulsion energy	404.644344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3394	65.11
2	A'	3254	3082	5.39
3	A'	3224	3054	3.93
4	A'	3220	3050	0.16
5	A'	3187	3019	2.00
6	A'	3184	3016	1.29
7	A'	1818	1722	222.98
8	A'	1675	1587	14.42
9	A'	1652	1565	5.09
10	A'	1557	1475	1.97
11	A'	1522	1442	19.62
12	A'	1427	1351	129.17
13	A'	1382	1309	6.29
14	A'	1332	1261	3.68
15	A'	1245	1180	9.32
16	A'	1231	1166	1.41
17	A'	1210	1146	137.33
18	A'	1139	1078	43.73
19	A'	1105	1047	161.28
20	A'	1070	1013	22.02
21	A'	1049	994	0.94
22	A'	793	751	7.45
23	A'	660	625	0.08
24	A'	650	615	54.82
25	A'	510	484	5.89
26	A'	398	377	8.38
27	A'	224	212	1.21
28	A"	1088	1031	0.03
29	A"	1058	1002	0.48
30	A"	1013	960	1.16
31	A"	906	858	0.02
32	A"	861	816	0.91
33	A"	749	710	193.07
34	A"	744	704	4.33
35	A"	624	591	102.86
36	A"	451	427	11.88
37	A"	435	412	2.87
38	A"	172	163	1.29
39	A"	98	93	0.59

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.291	-0.312
C3	1.468	-1.693
C4	0.352	-2.535
C5	-0.938	-1.998
C6	-1.118	-0.617
C7	-0.132	1.690
O8	0.794	2.489
O9	-1.448	2.085
H10	2.130	0.373
H11	2.466	-2.112
H12	0.489	-3.610
H13	-1.798	-2.656
H14	-2.105	-0.174
H15	-1.492	3.076

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3953	2.4092	2.7751	2.4061	1.3953	1.4783	2.4065	2.3627	2.1359	3.3925	3.8585	3.3898	2.1414	3.2246
C2	1.3953		1.3920	2.4129	2.7945	2.4284	2.4562	2.8449	3.6393	1.0834	2.1497	3.3940	3.8775	3.3989	4.3847
C3	2.4092	1.3920		1.3979	2.4250	2.8013	3.7420	4.2358	4.7719	2.1691	1.0827	2.1529	3.4051	3.8826	5.6129
C4	2.7751	2.4129	1.3979		1.3972	2.4173	4.2527	5.0436	4.9582	3.4083	2.1557	1.0834	2.1538	3.4079	5.9066
C5	2.4061	2.7945	2.4250	1.3972		1.3935	3.7753	4.8101	4.1149	3.8774	3.4057	2.1519	1.0830	2.1659	5.1047
C6	1.3953	2.4284	2.8013	2.4173	1.3935		2.5087	3.6476	2.7214	3.3960	3.8840	3.3972	2.1497	1.0816	3.7116
C7	1.4783	2.4562	3.7420	4.2527	3.7753	2.5087		1.2235	1.3737	2.6179	4.6050	5.3360	4.6544	2.7145	1.9420
O8	2.4065	2.8449	4.2358	5.0436	4.8101	3.6476	1.2235		2.2783	2.5028	4.8956	6.1067	5.7614	3.9371	2.3607
O9	2.3627	3.6393	4.7719	4.9582	4.1149	2.7214	1.3737	2.2783		3.9665	5.7387	6.0148	4.7538	2.3527	0.9923
H10	2.1359	1.0834	2.1691	3.4083	3.8774	3.3960	2.6179	2.5028	3.9665		2.5074	4.3078	4.9604	4.2707	4.5200
H11	3.3925	2.1497	1.0827	2.1557	3.4057	3.8840	4.6050	4.8956	5.7387	2.5074		2.4809	4.2987	4.9653	6.5258
H12	3.8585	3.3940	2.1529	1.0834	2.1519	3.3972	5.3360	6.1067	6.0148	4.3078	2.4809		2.4773	4.3048	6.9731
H13	3.3898	3.8775	3.4051	2.1538	1.0830	2.1497	4.6544	5.7614	4.7538	4.9604	4.2987	2.4773		2.5009	5.7403
H14	2.1414	3.3989	3.8826	3.4079	2.1659	1.0816	2.7145	3.9371	2.3527	4.2707	4.9653	4.3048	2.5009		3.3075
H15	3.2246	4.3847	5.6129	5.9066	5.1047	3.7116	1.9420	2.3607	0.9923	4.5200	6.5258	6.9731	5.7403	3.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.623	C1	C2	H10	118.481
C1	C6	C5	119.266	C1	C6	H14	119.130
C1	C7	O8	125.661	C1	C7	O9	111.828
C2	C1	C6	120.969	C2	C1	C7	117.436
C2	C3	C4	119.742	C2	C3	H11	120.099
C3	C2	H10	121.896	C3	C4	C5	120.356
C3	C4	H12	119.842	C4	C3	H11	120.159
C4	C5	C6	120.043	C4	C5	H13	120.011
C5	C4	H12	119.802	C5	C6	H14	121.604
C6	C1	C7	121.595	C6	C5	H13	119.946
C7	O9	H15	109.272	O8	C7	O9	122.512

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

using model chemistry: M06-2X/3-21G*

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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Number	Element	Mulliken
1	C	-0.156
2	C	-0.170
3	C	-0.207
4	C	-0.201
5	C	-0.206
6	C	-0.182
7	C	0.695
8	O	-0.500
9	O	-0.602
10	H	0.241
11	H	0.219
12	H	0.219
13	H	0.218
14	H	0.242
15	H	0.389

	x	y	z
x	11.571	-0.288	0.000
y	-0.288	14.185	0.000
z	0.000	0.000	2.873

<r²>	328.204
(<r²>)^1/2	18.116

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

using model chemistry: M06-2X/3-21G*

States and conformations

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