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	hartrees
Energy at 0K	-418.325327
Energy at 298.15K	-418.332905
HF Energy	-418.325327
Nuclear repulsion energy	408.075667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4062	3649	152.69
2	A'	3414	3067	3.40
3	A'	3411	3065	5.64
4	A'	3388	3044	26.69
5	A'	3377	3034	18.29
6	A'	3362	3021	0.99
7	A'	2010	1806	474.18
8	A'	1809	1626	24.39
9	A'	1785	1604	5.27
10	A'	1670	1501	3.63
11	A'	1617	1453	28.59
12	A'	1520	1366	176.35
13	A'	1471	1322	4.86
14	A'	1358	1220	83.62
15	A'	1336	1200	204.96
16	A'	1298	1166	35.76
17	A'	1236	1111	1.88
18	A'	1217	1093	67.51
19	A'	1182	1062	5.08
20	A'	1126	1012	5.94
21	A'	1093	982	0.11
22	A'	841	755	19.37
23	A'	695	625	66.01
24	A'	676	608	0.09
25	A'	536	481	4.91
26	A'	411	369	6.13
27	A'	234	210	1.70
28	A"	1138	1022	0.00
29	A"	1118	1005	0.05
30	A"	1079	969	1.04
31	A"	965	867	0.02
32	A"	907	815	2.38
33	A"	809	727	174.46
34	A"	760	683	2.24
35	A"	637	572	92.03
36	A"	475	427	9.82
37	A"	456	410	0.38
38	A"	175	158	0.48
39	A"	71	64	1.33

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.271	-0.347
C3	1.417	-1.721
C4	0.293	-2.535
C5	-0.975	-1.976
C6	-1.124	-0.600
C7	-0.106	1.700
O8	0.822	2.445
O9	-1.361	2.143
H10	2.128	0.299
H11	2.399	-2.157
H12	0.407	-3.605
H13	-1.844	-2.609
H14	-2.104	-0.163
H15	-1.332	3.095

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3903	2.4015	2.7682	2.4005	1.3900	1.4866	2.3748	2.3581	2.1294	3.3759	3.8436	3.3748	2.1378	3.1705
C2	1.3903		1.3825	2.3966	2.7744	2.4081	2.4669	2.8278	3.6229	1.0732	2.1337	3.3704	3.8493	3.3793	4.3146
C3	2.4015	1.3825		1.3871	2.4052	2.7774	3.7454	4.2090	4.7594	2.1420	1.0748	2.1368	3.3791	3.8502	5.5453
C4	2.7682	2.3966	1.3871		1.3860	2.3987	4.2542	5.0084	4.9622	3.3760	2.1394	1.0755	2.1383	3.3726	5.8596
C5	2.4005	2.7744	2.4052	1.3860		1.3842	3.7777	4.7728	4.1374	3.8475	3.3790	2.1356	1.0749	2.1361	5.0834
C6	1.3900	2.4081	2.7774	2.3987	1.3842		2.5155	3.6143	2.7533	3.3739	3.8523	3.3721	2.1341	1.0728	3.7005
C7	1.4866	2.4669	3.7454	4.2542	3.7777	2.5155		1.1905	1.3308	2.6370	4.5999	5.3296	4.6466	2.7315	1.8565
O8	2.3748	2.8278	4.2090	5.0084	4.7728	3.6143	1.1905		2.2043	2.5120	4.8654	6.0641	5.7145	3.9197	2.2500
O9	2.3581	3.6229	4.7594	4.9622	4.1374	2.7533	1.3308	2.2043		3.9462	5.7127	6.0134	4.7768	2.4224	0.9520
H10	2.1294	1.0732	2.1420	3.3760	3.8475	3.3739	2.6370	2.5120	3.9462		2.4715	4.2662	4.9224	4.2566	4.4480
H11	3.3759	2.1337	1.0748	2.1394	3.3790	3.8523	4.5999	4.8654	5.7127	2.4715		2.4625	4.2668	4.9250	6.4425
H12	3.8436	3.3704	2.1368	1.0755	2.1356	3.3721	5.3296	6.0641	6.0134	4.2662	2.4625		2.4607	4.2602	6.9212
H13	3.3748	3.8493	3.3791	2.1383	1.0749	2.1341	4.6466	5.7145	4.7768	4.9224	4.2668	2.4607		2.4603	5.7268
H14	2.1378	3.3793	3.8502	3.3726	2.1361	1.0728	2.7315	3.9197	2.4224	4.2566	4.9250	4.2602	2.4603		3.3475
H15	3.1705	4.3146	5.5453	5.8596	5.0834	3.7005	1.8565	2.2500	0.9520	4.4480	6.4425	6.9212	5.7268	3.3475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.013	C1	C2	H10	119.063
C1	C6	C5	119.836	C1	C6	H14	119.916
C1	C7	O8	124.650	C1	C7	O9	113.530
C2	C1	C6	120.031	C2	C1	C7	118.036
C2	C3	C4	119.843	C2	C3	H11	119.999
C3	C2	H10	120.924	C3	C4	C5	120.305
C3	C4	H12	119.860	C4	C3	H11	120.159
C4	C5	C6	119.972	C4	C5	H13	120.135
C5	C4	H12	119.835	C5	C6	H14	120.248
C6	C1	C7	121.933	C6	C5	H13	119.893
C7	O9	H15	107.677	O8	C7	O9	121.820

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

using model chemistry: HF/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	-0.151
2	C	-0.172
3	C	-0.214
4	C	-0.179
5	C	-0.214
6	C	-0.174
7	C	0.795
8	O	-0.571
9	O	-0.715
10	H	0.250
11	H	0.211
12	H	0.211
13	H	0.210
14	H	0.243
15	H	0.470

	x	y	z	Total
	-1.309	-1.714	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	11.749	-0.059	-0.003
y	-0.059	14.083	0.000
z	-0.003	0.000	4.024

<r²>	325.701
(<r²>)^1/2	18.047

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

using model chemistry: HF/6-31G*

States and conformations

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