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	hartrees
Energy at 0K	-420.694933
Energy at 298.15K	-420.701802
Nuclear repulsion energy	401.050609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3577	45.84
2	A'	3146	3122	3.88
3	A'	3139	3115	6.91
4	A'	3123	3099	23.81
5	A'	3112	3088	16.83
6	A'	3101	3077	0.34
7	A'	1731	1718	248.70
8	A'	1594	1582	15.48
9	A'	1574	1562	4.56
10	A'	1487	1476	0.70
11	A'	1446	1435	12.31
12	A'	1336	1326	11.62
13	A'	1332	1322	79.18
14	A'	1309	1299	5.59
15	A'	1180	1171	33.25
16	A'	1162	1153	6.43
17	A'	1155	1146	176.05
18	A'	1083	1074	14.67
19	A'	1055	1047	128.72
20	A'	1018	1010	22.08
21	A'	989	981	0.98
22	A'	749	743	5.65
23	A'	616	611	8.45
24	A'	612	608	37.39
25	A'	479	476	6.08
26	A'	372	369	5.33
27	A'	209	208	1.23
28	A"	972	964	0.09
29	A"	949	941	0.13
30	A"	921	914	1.22
31	A"	838	832	0.06
32	A"	785	779	0.95
33	A"	702	696	107.81
34	A"	684	678	0.51
35	A"	595	590	54.87
36	A"	423	420	5.81
37	A"	402	399	0.45
38	A"	154	153	0.37
39	A"	67	66	0.79

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.281	-0.371
C3	1.408	-1.767
C4	0.258	-2.578
C5	-1.020	-1.989
C6	-1.153	-0.592
C7	-0.074	1.717
O8	0.894	2.474
O9	-1.368	2.192
H10	2.157	0.280
H11	2.401	-2.223
H12	0.357	-3.667
H13	-1.913	-2.620
H14	-2.141	-0.130
H15	-1.272	3.170

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4126	2.4385	2.8138	2.4373	1.4131	1.4950	2.4207	2.3967	2.1578	3.4285	3.9070	3.4275	2.1703	3.2089
C2	1.4126		1.4014	2.4325	2.8134	2.4445	2.4894	2.8708	3.6861	1.0914	2.1644	3.4225	3.9064	3.4308	4.3656
C3	2.4385	1.4014		1.4076	2.4385	2.8178	3.7860	4.2713	4.8352	2.1796	1.0928	2.1711	3.4289	3.9085	5.6174
C4	2.8138	2.4325	1.4076		1.4069	2.4359	4.3079	5.0913	5.0395	3.4315	2.1724	1.0932	2.1711	3.4274	5.9481
C5	2.4373	2.8134	2.4385	1.4069		1.4034	3.8256	4.8563	4.1960	3.9046	3.4292	2.1703	1.0929	2.1712	5.1657
C6	1.4131	2.4445	2.8178	2.4359	1.4034		2.5494	3.6868	2.7928	3.4234	3.9107	3.4253	2.1652	1.0907	3.7644
C7	1.4950	2.4894	3.7860	4.3079	3.8256	2.5494		1.2286	1.3784	2.6537	4.6532	5.4010	4.7110	2.7724	1.8832
O8	2.4207	2.8708	4.2713	5.0913	4.8563	3.6868	1.2286		2.2796	2.5309	4.9325	6.1635	5.8159	3.9991	2.2755
O9	2.3967	3.6861	4.8352	5.0395	4.1960	2.7928	1.3784	2.2796		4.0101	5.8052	6.1074	4.8429	2.4476	0.9827
H10	2.1578	1.0914	2.1796	3.4315	3.9046	3.4234	2.6537	2.5309	4.0101		2.5152	4.3377	4.9975	4.3177	4.4844
H11	3.4285	2.1644	1.0928	2.1724	3.4292	3.9107	4.6532	4.9325	5.8052	2.5152		2.5021	4.3322	5.0013	6.5252
H12	3.9070	3.4225	2.1711	1.0932	2.1703	3.4253	5.4010	6.1635	6.1074	4.3377	2.5021		2.4998	4.3301	7.0282
H13	3.4275	3.9064	3.4289	2.1711	1.0929	2.1652	4.7110	5.8159	4.8429	4.9975	4.3322	2.4998		2.5004	5.8255
H14	2.1703	3.4308	3.9085	3.4274	2.1712	1.0907	2.7724	3.9991	2.4476	4.3177	5.0013	4.3301	2.5004		3.4128
H15	3.2089	4.3656	5.6174	5.9481	5.1657	3.7644	1.8832	2.2755	0.9827	4.4844	6.5252	7.0282	5.8255	3.4128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.115	C1	C2	H10	118.452
C1	C6	C5	119.852	C1	C6	H14	119.623
C1	C7	O8	125.165	C1	C7	O9	112.985
C2	C1	C6	119.787	C2	C1	C7	117.748
C2	C3	C4	119.992	C2	C3	H11	119.886
C3	C2	H10	121.432	C3	C4	C5	120.087
C3	C4	H12	119.967	C4	C3	H11	120.122
C4	C5	C6	120.167	C4	C5	H13	120.041
C5	C4	H12	119.946	C5	C6	H14	120.525
C6	C1	C7	122.465	C6	C5	H13	119.792
C7	O9	H15	104.549	O8	C7	O9	121.851

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

using model chemistry: BLYP/6-31G**

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	0.098
2	C	-0.082
3	C	-0.065
4	C	-0.048
5	C	-0.063
6	C	-0.089
7	C	0.480
8	O	-0.450
9	O	-0.464
10	H	0.090
11	H	0.068
12	H	0.067
13	H	0.067
14	H	0.086
15	H	0.305

	x	y	z	Total
	-1.135	-1.467	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	13.016	-0.374	0.000
y	-0.374	16.776	0.000
z	0.000	0.000	4.190

<r²>	334.747
(<r²>)^1/2	18.296

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

using model chemistry: BLYP/6-31G**

States and conformations

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