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	hartrees
Energy at 0K	-420.346525
Energy at 298.15K	-420.353637
HF Energy	-420.346525
Nuclear repulsion energy	405.636167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3572	88.43
2	A'	3253	3092	3.09
3	A'	3249	3088	5.43
4	A'	3237	3076	14.15
5	A'	3227	3067	10.77
6	A'	3215	3055	0.35
7	A'	1861	1769	310.30
8	A'	1690	1606	18.94
9	A'	1669	1586	4.19
10	A'	1553	1475	3.98
11	A'	1506	1432	20.12
12	A'	1420	1349	150.30
13	A'	1399	1329	4.44
14	A'	1352	1284	5.44
15	A'	1237	1175	183.98
16	A'	1207	1147	80.99
17	A'	1196	1137	0.24
18	A'	1148	1091	48.86
19	A'	1115	1060	31.17
20	A'	1064	1012	8.96
21	A'	1024	973	1.07
22	A'	787	748	13.54
23	A'	640	609	55.45
24	A'	630	599	0.02
25	A'	502	477	5.68
26	A'	386	367	5.61
27	A'	214	204	1.45
28	A"	1018	967	0.10
29	A"	995	945	0.11
30	A"	963	916	1.52
31	A"	873	830	0.06
32	A"	825	784	0.05
33	A"	737	700	144.83
34	A"	709	673	6.29
35	A"	622	591	61.79
36	A"	436	414	7.26
37	A"	415	395	0.41
38	A"	160	152	0.66
39	A"	71	68	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.271	-0.359
C3	1.402	-1.742
C4	0.265	-2.548
C5	-1.003	-1.971
C6	-1.140	-0.588
C7	-0.084	1.700
O8	0.869	2.449
O9	-1.353	2.158
H10	2.139	0.293
H11	2.391	-2.193
H12	0.368	-3.630
H13	-1.888	-2.602
H14	-2.123	-0.129
H15	-1.277	3.127

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3972	2.4125	2.7822	2.4115	1.3978	1.4815	2.3906	2.3628	2.1400	3.3974	3.8691	3.3966	2.1516	3.1745
C2	1.3972		1.3886	2.4088	2.7877	2.4212	2.4654	2.8365	3.6364	1.0858	2.1483	3.3932	3.8741	3.4015	4.3187
C3	2.4125	1.3886		1.3941	2.4166	2.7913	3.7494	4.2241	4.7752	2.1639	1.0864	2.1531	3.4011	3.8764	5.5578
C4	2.7822	2.4088	1.3941		1.3935	2.4115	4.2630	5.0330	4.9770	3.4033	2.1550	1.0869	2.1540	3.3992	5.8815
C5	2.4115	2.7877	2.4166	1.3935		1.3900	3.7853	4.8001	4.1446	3.8731	3.4013	2.1523	1.0865	2.1557	5.1062
C6	1.3978	2.4212	2.7913	2.4115	1.3900		2.5203	3.6406	2.7548	3.3947	3.8777	3.3951	2.1486	1.0851	3.7181
C7	1.4815	2.4654	3.7494	4.2630	3.7853	2.5203		1.2112	1.3491	2.6310	4.6131	5.3498	4.6654	2.7394	1.8602
O8	2.3906	2.8365	4.2241	5.0330	4.8001	3.6406	1.2112		2.2405	2.5020	4.8843	6.0993	5.7539	3.9489	2.2508
O9	2.3628	3.6364	4.7752	4.9770	4.1446	2.7548	1.3491	2.2405		3.9589	5.7399	6.0390	4.7904	2.4136	0.9720
H10	2.1400	1.0858	2.1639	3.4033	3.8731	3.3947	2.6310	2.5020	3.9589		2.4983	4.3042	4.9596	4.2825	4.4390
H11	3.3974	2.1483	1.0864	2.1550	3.4013	3.8777	4.6131	4.8843	5.7399	2.4983		2.4815	4.2984	4.9628	6.4620
H12	3.8691	3.3932	2.1531	1.0869	2.1523	3.3951	5.3498	6.0993	6.0390	4.3042	2.4815		2.4794	4.2967	6.9551
H13	3.3966	3.8741	3.4011	2.1540	1.0865	2.1486	4.6654	5.7539	4.7904	4.9596	4.2984	2.4794		2.4840	5.7619
H14	2.1516	3.4015	3.8764	3.3992	2.1557	1.0851	2.7394	3.9489	2.4136	4.2825	4.9628	4.2967	2.4840		3.3646
H15	3.1745	4.3187	5.5578	5.8815	5.1062	3.7181	1.8602	2.2508	0.9720	4.4390	6.4620	6.9551	5.7619	3.3646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.991	C1	C2	H10	118.519
C1	C6	C5	119.768	C1	C6	H14	119.594
C1	C7	O8	124.888	C1	C7	O9	113.093
C2	C1	C6	120.055	C2	C1	C7	117.810
C2	C3	C4	119.913	C2	C3	H11	119.954
C3	C2	H10	121.490	C3	C4	C5	120.207
C3	C4	H12	119.915	C4	C3	H11	120.133
C4	C5	C6	120.067	C4	C5	H13	120.075
C5	C4	H12	119.878	C5	C6	H14	120.638
C6	C1	C7	122.135	C6	C5	H13	119.858
C7	O9	H15	105.376	O8	C7	O9	122.019

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

using model chemistry: PBE1PBE/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	-0.002
2	C	-0.174
3	C	-0.180
4	C	-0.155
5	C	-0.179
6	C	-0.177
7	C	0.572
8	O	-0.479
9	O	-0.599
10	H	0.205
11	H	0.180
12	H	0.179
13	H	0.178
14	H	0.201
15	H	0.430

	x	y	z	Total
	-1.212	-1.467	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	12.394	-0.225	0.000
y	-0.225	15.499	0.000
z	0.000	0.000	4.123

<r²>	327.607
(<r²>)^1/2	18.100

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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