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	hartrees
Energy at 0K	-420.709082
Energy at 298.15K	-420.715943
HF Energy	-420.709082
Nuclear repulsion energy	403.743074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3630	67.37
2	A'	3166	3120	3.60
3	A'	3157	3111	6.61
4	A'	3142	3097	18.81
5	A'	3133	3087	13.96
6	A'	3120	3075	0.48
7	A'	1735	1710	327.51
8	A'	1605	1582	18.29
9	A'	1584	1561	5.52
10	A'	1494	1472	0.88
11	A'	1453	1432	13.59
12	A'	1345	1326	4.06
13	A'	1332	1313	86.35
14	A'	1320	1301	7.59
15	A'	1190	1172	23.13
16	A'	1171	1154	6.03
17	A'	1163	1147	174.59
18	A'	1092	1076	10.53
19	A'	1058	1043	165.88
20	A'	1027	1012	38.79
21	A'	1003	989	0.97
22	A'	758	747	5.03
23	A'	625	616	39.70
24	A'	622	613	2.93
25	A'	487	480	6.74
26	A'	378	373	4.43
27	A'	214	211	1.32
28	A"	966	952	0.08
29	A"	945	931	0.10
30	A"	912	898	1.22
31	A"	834	822	0.06
32	A"	783	772	0.51
33	A"	699	689	126.75
34	A"	665	655	2.28
35	A"	575	567	65.67
36	A"	410	405	8.07
37	A"	394	388	0.80
38	A"	146	144	0.68
39	A"	48	48	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.282	-0.346
C3	1.432	-1.730
C4	0.304	-2.556
C5	-0.975	-1.993
C6	-1.131	-0.608
C7	-0.105	1.707
O8	0.837	2.476
O9	-1.401	2.149
H10	2.146	0.312
H11	2.427	-2.168
H12	0.421	-3.637
H13	-1.853	-2.635
H14	-2.122	-0.167
H15	-1.348	3.120

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4032	2.4221	2.7957	2.4216	1.4035	1.4878	2.4029	2.3817	2.1480	3.4069	3.8832	3.4065	2.1574	3.1953
C2	1.4032		1.3922	2.4168	2.7947	2.4273	2.4784	2.8569	3.6644	1.0859	2.1512	3.4017	3.8819	3.4090	4.3516
C3	2.4221	1.3922		1.3980	2.4215	2.7974	3.7656	4.2479	4.8038	2.1636	1.0871	2.1580	3.4068	3.8823	5.5907
C4	2.7957	2.4168	1.3980		1.3972	2.4189	4.2827	5.0598	5.0044	3.4087	2.1588	1.0875	2.1577	3.4043	5.9116
C5	2.4216	2.7947	2.4215	1.3972		1.3938	3.8015	4.8224	4.1644	3.8804	3.4069	2.1569	1.0872	2.1563	5.1271
C6	1.4035	2.4273	2.7974	2.4189	1.3938		2.5324	3.6581	2.7707	3.4036	3.8846	3.4033	2.1519	1.0849	3.7347
C7	1.4878	2.4784	3.7656	4.2827	3.8015	2.5324		1.2157	1.3691	2.6487	4.6289	5.3702	4.6811	2.7532	1.8819
O8	2.4029	2.8569	4.2479	5.0598	4.8224	3.6581	1.2157		2.2615	2.5291	4.9080	6.1269	5.7755	3.9671	2.2781
O9	2.3817	3.6644	4.8038	5.0044	4.1644	2.7707	1.3691	2.2615		3.9948	5.7697	6.0665	4.8060	2.4259	0.9723
H10	2.1480	1.0859	2.1636	3.4087	3.8804	3.4036	2.6487	2.5291	3.9948		2.4953	4.3093	4.9676	4.2948	4.4830
H11	3.4069	2.1512	1.0871	2.1588	3.4069	3.8846	4.6289	4.9080	5.7697	2.4953		2.4866	4.3052	4.9694	6.4972
H12	3.8832	3.4017	2.1580	1.0875	2.1569	3.4033	5.3702	6.1269	6.0665	4.3093	2.4866		2.4847	4.3022	6.9851
H13	3.4065	3.8819	3.4068	2.1577	1.0872	2.1519	4.6811	5.7755	4.8060	4.9676	4.3052	2.4847		2.4831	5.7777
H14	2.1574	3.4090	3.8823	3.4043	2.1563	1.0849	2.7532	3.9671	2.4259	4.2948	4.9694	4.3022	2.4831		3.3770
H15	3.1953	4.3516	5.5907	5.9116	5.1271	3.7347	1.8819	2.2781	0.9723	4.4830	6.4972	6.9851	5.7777	3.3770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.103	C1	C2	H10	118.752
C1	C6	C5	119.928	C1	C6	H14	119.677
C1	C7	O8	125.152	C1	C7	O9	112.889
C2	C1	C6	119.729	C2	C1	C7	117.996
C2	C3	C4	120.035	C2	C3	H11	119.873
C3	C2	H10	121.145	C3	C4	C5	120.060
C3	C4	H12	119.985	C4	C3	H11	120.092
C4	C5	C6	120.145	C4	C5	H13	120.052
C5	C4	H12	119.955	C5	C6	H14	120.395
C6	C1	C7	122.275	C6	C5	H13	119.803
C7	O9	H15	105.726	O8	C7	O9	121.959

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

using model chemistry: B97D3/TZVP

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	-0.010
2	C	-0.091
3	C	-0.069
4	C	-0.064
5	C	-0.066
6	C	-0.071
7	C	0.131
8	O	-0.291
9	O	-0.260
10	H	0.119
11	H	0.091
12	H	0.092
13	H	0.091
14	H	0.113
15	H	0.283

	x	y	z	Total
	-1.150	-1.677	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	13.932	-0.319	0.000
y	-0.319	17.517	0.000
z	0.000	0.000	6.677

<r²>	331.444
(<r²>)^1/2	18.206

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

using model chemistry: B97D3/TZVP

States and conformations

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