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	hartrees
Energy at 0K	-420.382396
Energy at 298.15K	-420.389507
Nuclear repulsion energy	405.656860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3568	87.13
2	A'	3253	3094	2.99
3	A'	3248	3088	6.65
4	A'	3235	3077	14.88
5	A'	3225	3067	11.67
6	A'	3213	3056	0.41
7	A'	1858	1767	310.39
8	A'	1688	1605	19.21
9	A'	1667	1585	4.26
10	A'	1552	1476	3.88
11	A'	1506	1432	19.82
12	A'	1418	1349	147.03
13	A'	1398	1329	4.36
14	A'	1351	1285	5.62
15	A'	1236	1176	184.01
16	A'	1205	1146	82.65
17	A'	1196	1137	0.22
18	A'	1146	1090	50.49
19	A'	1114	1059	32.49
20	A'	1063	1011	9.06
21	A'	1024	974	1.08
22	A'	787	749	12.94
23	A'	641	609	55.19
24	A'	631	600	0.03
25	A'	502	477	5.71
26	A'	386	367	5.67
27	A'	214	203	1.44
28	A"	1017	967	0.10
29	A"	994	945	0.12
30	A"	963	916	1.51
31	A"	873	830	0.07
32	A"	825	784	0.03
33	A"	736	700	143.03
34	A"	708	674	5.56
35	A"	621	591	62.63
36	A"	436	414	7.19
37	A"	416	395	0.42
38	A"	160	152	0.64
39	A"	72	68	0.97

Atom	x (Å)	y (Å)
C1	0.000	0.228
C2	1.280	-0.330
C3	1.431	-1.710
C4	0.307	-2.533
C5	-0.971	-1.977
C6	-1.129	-0.597
C7	-0.112	1.690
O8	0.832	2.458
O9	-1.400	2.104
H10	2.139	0.333
H11	2.426	-2.144
H12	0.426	-3.612
H13	-1.845	-2.621
H14	-2.116	-0.150
H15	-1.323	3.070

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3963	2.4085	2.7774	2.4089	1.3976	1.4665	2.3805	2.3415	2.1412	3.3930	3.8636	3.3937	2.1498	3.1351
C2	1.3963		1.3877	2.4082	2.7890	2.4233	2.4532	2.8240	3.6207	1.0849	2.1459	3.3914	3.8748	3.4011	4.2821
C3	2.4085	1.3877		1.3937	2.4169	2.7911	3.7333	4.2105	4.7500	2.1616	1.0857	2.1518	3.4009	3.8751	5.5163
C4	2.7774	2.4082	1.3937		1.3932	2.4099	4.2433	5.0184	4.9413	3.4014	2.1548	1.0862	2.1538	3.3981	5.8349
C5	2.4089	2.7890	2.4169	1.3932		1.3891	3.7660	4.7874	4.1039	3.8736	3.4011	2.1511	1.0858	2.1561	5.0591
C6	1.3976	2.4233	2.7911	2.4099	1.3891		2.5024	3.6298	2.7149	3.3969	3.8769	3.3929	2.1469	1.0840	3.6718
C7	1.4665	2.4532	3.7333	4.2433	3.7660	2.5024		1.2171	1.3531	2.6280	4.5982	5.3295	4.6458	2.7208	1.8361
O8	2.3805	2.8240	4.2105	5.0184	4.7874	3.6298	1.2171		2.2598	2.4946	4.8707	6.0840	5.7411	3.9364	2.2403
O9	2.3415	3.6207	4.7500	4.9413	4.1039	2.7149	1.3531	2.2598		3.9573	5.7177	6.0015	4.7459	2.3657	0.9684
H10	2.1412	1.0849	2.1616	3.4014	3.8736	3.3969	2.6280	2.4946	3.9573		2.4940	4.3009	4.9594	4.2823	4.4130
H11	3.3930	2.1459	1.0857	2.1548	3.4011	3.8769	4.5982	4.8707	5.7177	2.4940		2.4807	4.2979	4.9608	6.4223
H12	3.8636	3.3914	2.1518	1.0862	2.1511	3.3929	5.3295	6.0840	6.0015	4.3009	2.4807		2.4789	4.2956	6.9075
H13	3.3937	3.8748	3.4009	2.1538	1.0858	2.1469	4.6458	5.7411	4.7459	4.9594	4.2979	2.4789		2.4851	5.7143
H14	2.1498	3.4011	3.8751	3.3981	2.1561	1.0840	2.7208	3.9364	2.3657	4.2823	4.9608	4.2956	2.4851		3.3163
H15	3.1351	4.2821	5.5163	5.8349	5.0591	3.6718	1.8361	2.2403	0.9684	4.4130	6.4223	6.9075	5.7143	3.3163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.800	C1	C2	H10	118.775
C1	C6	C5	119.634	C1	C6	H14	119.521
C1	C7	O8	124.757	C1	C7	O9	112.226
C2	C1	C6	120.305	C2	C1	C7	117.927
C2	C3	C4	119.949	C2	C3	H11	119.863
C3	C2	H10	121.425	C3	C4	C5	120.281
C3	C4	H12	119.869	C4	C3	H11	120.188
C4	C5	C6	120.032	C4	C5	H13	120.135
C5	C4	H12	119.851	C5	C6	H14	120.845
C6	C1	C7	121.769	C6	C5	H13	119.833
C7	O9	H15	103.296	O8	C7	O9	123.017

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

using model chemistry: HSEh1PBE/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	0.009
2	C	-0.174
3	C	-0.176
4	C	-0.152
5	C	-0.175
6	C	-0.177
7	C	0.566
8	O	-0.479
9	O	-0.598
10	H	0.202
11	H	0.176
12	H	0.175
13	H	0.175
14	H	0.197
15	H	0.428

	x	y	z	Total
	-1.209	-1.478	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	12.410	-0.232	0.000
y	-0.232	15.547	0.000
z	0.000	0.000	4.117

<r²>	327.560
(<r²>)^1/2	18.099

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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