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	hartrees
Energy at 0K	-75.145303
Energy at 298.15K	-75.152331
Nuclear repulsion energy	205.108873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3618	66.35
2	A'	3202	3104	5.25
3	A'	3195	3097	8.34
4	A'	3178	3081	29.11
5	A'	3168	3071	20.03
6	A'	3156	3059	0.75
7	A'	1763	1710	353.41
8	A'	1625	1576	18.38
9	A'	1605	1556	6.65
10	A'	1511	1465	1.86
11	A'	1466	1421	16.03
12	A'	1367	1326	86.15
13	A'	1337	1296	7.33
14	A'	1323	1282	4.71
15	A'	1208	1171	216.31
16	A'	1183	1147	89.19
17	A'	1168	1132	0.52
18	A'	1102	1068	40.13
19	A'	1078	1045	72.48
20	A'	1029	997	15.13
21	A'	1000	969	0.16
22	A'	762	739	9.05
23	A'	626	607	49.44
24	A'	619	600	0.26
25	A'	487	472	6.09
26	A'	375	364	5.07
27	A'	210	204	1.34
28	A"	1024	993	0.80
29	A"	994	964	0.13
30	A"	968	939	3.18
31	A"	877	850	0.05
32	A"	821	795	6.60
33	A"	727	705	138.14
34	A"	700	679	0.15
35	A"	597	579	76.45
36	A"	435	422	8.95
37	A"	414	401	0.55
38	A"	161	156	0.66
39	A"	68	66	0.92

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.291	-0.346
C3	1.443	-1.739
C4	0.306	-2.570
C5	-0.982	-2.005
C6	-1.139	-0.611
C7	-0.109	1.715
O8	0.837	2.490
O9	-1.405	2.161
H10	2.154	0.316
H11	2.440	-2.177
H12	0.425	-3.653
H13	-1.861	-2.648
H14	-2.130	-0.167
H15	-1.344	3.134

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4100	2.4342	2.8081	2.4335	1.4102	1.4981	2.4179	2.3951	2.1558	3.4208	3.8974	3.4201	2.1653	3.2085
C2	1.4100		1.4017	2.4323	2.8141	2.4439	2.4916	2.8719	3.6813	1.0874	2.1613	3.4186	3.9030	3.4259	4.3656
C3	2.4342	1.4017		1.4074	2.4390	2.8171	3.7872	4.2724	4.8293	2.1750	1.0888	2.1674	3.4259	3.9038	5.6145
C4	2.8081	2.4323	1.4074		1.4066	2.4345	4.3055	5.0875	5.0311	3.4266	2.1694	1.0893	2.1684	3.4227	5.9386
C5	2.4335	2.8141	2.4390	1.4066		1.4034	3.8218	4.8490	4.1879	3.9013	3.4260	2.1662	1.0889	2.1681	5.1526
C6	1.4102	2.4439	2.8171	2.4345	1.4034		2.5439	3.6762	2.7846	3.4202	3.9059	3.4203	2.1618	1.0867	3.7509
C7	1.4981	2.4916	3.7872	4.3055	3.8218	2.5439		1.2221	1.3705	2.6603	4.6521	5.3947	4.7022	2.7618	1.8817
O8	2.4179	2.8719	4.2724	5.0875	4.8490	3.6762	1.2221		2.2654	2.5417	4.9341	6.1565	5.8031	3.9822	2.2743
O9	2.3951	3.6813	4.8293	5.0311	4.1879	2.7846	1.3705	2.2654		4.0084	5.7962	6.0950	4.8311	2.4380	0.9753
H10	2.1558	1.0874	2.1750	3.4266	3.9013	3.4202	2.6603	2.5417	4.0084		2.5089	4.3292	4.9902	4.3110	4.4923
H11	3.4208	2.1613	1.0888	2.1694	3.4260	3.9059	4.6521	4.9341	5.7962	2.5089		2.4982	4.3262	4.9926	6.5213
H12	3.8974	3.4186	2.1674	1.0893	2.1662	3.4203	5.3947	6.1565	6.0950	4.3292	2.4982		2.4962	4.3224	7.0142
H13	3.4201	3.9030	3.4259	2.1684	1.0889	2.1618	4.7022	5.8031	4.8311	4.9902	4.3262	2.4962		2.4966	5.8059
H14	2.1653	3.4259	3.9038	3.4227	2.1681	1.0867	2.7618	3.9822	2.4380	4.3110	4.9926	4.3224	2.4966		3.3932
H15	3.2085	4.3656	5.6145	5.9386	5.1526	3.7509	1.8817	2.2743	0.9753	4.4923	6.5213	7.0142	5.8059	3.3932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.932	C1	C2	H10	118.785
C1	C6	C5	119.747	C1	C6	H14	119.707
C1	C7	O8	125.156	C1	C7	O9	113.146
C2	C1	C6	120.122	C2	C1	C7	117.887
C2	C3	C4	119.956	C2	C3	H11	119.879
C3	C2	H10	121.284	C3	C4	C5	120.162
C3	C4	H12	119.938	C4	C3	H11	120.164
C4	C5	C6	120.080	C4	C5	H13	120.132
C5	C4	H12	119.899	C5	C6	H14	120.546
C6	C1	C7	121.991	C6	C5	H13	119.788
C7	O9	H15	105.428	O8	C7	O9	121.698

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.360
2	C	-0.331
3	C	-0.201
4	C	-0.195
5	C	-0.200
6	C	-0.292
7	C	0.007
8	O	-0.280
9	O	-0.442
10	H	0.261
11	H	0.212
12	H	0.209
13	H	0.211
14	H	0.256
15	H	0.426

	x	y	z	Total
	-1.150	-1.715	0.000	2.065
CHELPG
AIM
ESP

	x	y	z
x	13.630	-0.294	0.000
y	-0.294	16.972	0.000
z	0.000	0.000	5.771

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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