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	hartrees
Energy at 0K	-420.411554
Energy at 298.15K	-420.418667
HF Energy	-420.411554
Nuclear repulsion energy	405.394519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3645	105.43
2	A'	3247	3100	2.86
3	A'	3241	3094	6.90
4	A'	3230	3084	9.20
5	A'	3221	3076	9.06
6	A'	3210	3065	0.37
7	A'	1830	1747	388.15
8	A'	1677	1601	20.22
9	A'	1656	1581	4.88
10	A'	1538	1469	5.20
11	A'	1493	1426	18.31
12	A'	1398	1335	104.76
13	A'	1393	1330	75.62
14	A'	1341	1281	3.76
15	A'	1220	1165	127.05
16	A'	1195	1141	104.19
17	A'	1187	1133	0.38
18	A'	1138	1086	66.37
19	A'	1106	1056	42.92
20	A'	1057	1009	12.61
21	A'	1021	975	1.19
22	A'	784	749	11.63
23	A'	638	609	52.92
24	A'	628	600	0.04
25	A'	501	478	5.87
26	A'	385	368	5.41
27	A'	213	204	1.60
28	A"	1020	973	0.04
29	A"	1005	960	0.06
30	A"	965	921	1.77
31	A"	871	831	0.06
32	A"	825	788	0.04
33	A"	733	700	149.79
34	A"	701	669	7.92
35	A"	604	576	68.33
36	A"	433	413	10.16
37	A"	414	395	0.48
38	A"	159	152	0.85
39	A"	69	65	1.08

Atom	x (Å)	y (Å)
C1	0.000	0.227
C2	1.286	-0.320
C3	1.449	-1.699
C4	0.331	-2.533
C5	-0.953	-1.988
C6	-1.122	-0.608
C7	-0.129	1.689
O8	0.807	2.470
O9	-1.421	2.095
H10	2.140	0.349
H11	2.447	-2.125
H12	0.460	-3.611
H13	-1.821	-2.638
H14	-2.114	-0.170
H15	-1.370	3.059

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3978	2.4107	2.7801	2.4111	1.3989	1.4672	2.3834	2.3466	2.1438	3.3948	3.8660	3.3955	2.1512	3.1457
C2	1.3978		1.3891	2.4108	2.7919	2.4259	2.4571	2.8309	3.6276	1.0849	2.1467	3.3937	3.8774	3.4038	4.2979
C3	2.4107	1.3891		1.3950	2.4189	2.7936	3.7375	4.2187	4.7573	2.1622	1.0854	2.1528	3.4026	3.8775	5.5307
C4	2.7801	2.4108	1.3950		1.3943	2.4121	4.2468	5.0258	4.9482	3.4035	2.1556	1.0859	2.1545	3.4000	5.8450
C5	2.4111	2.7919	2.4189	1.3943		1.3904	3.7677	4.7923	4.1093	3.8766	3.4027	2.1519	1.0855	2.1570	5.0640
C6	1.3989	2.4259	2.7936	2.4121	1.3904		2.5022	3.6323	2.7190	3.4002	3.8790	3.3948	2.1477	1.0840	3.6752
C7	1.4672	2.4571	3.7375	4.2468	3.7677	2.5022		1.2187	1.3543	2.6349	4.6027	5.3327	4.6465	2.7198	1.8486
O8	2.3834	2.8309	4.2187	5.0258	4.7923	3.6323	1.2187		2.2586	2.5053	4.8797	6.0913	5.7448	3.9371	2.2544
O9	2.3466	3.6276	4.7573	4.9482	4.1093	2.7190	1.3543	2.2586		3.9658	5.7248	6.0080	4.7502	2.3688	0.9656
H10	2.1438	1.0849	2.1622	3.4035	3.8766	3.4002	2.6349	2.5053	3.9658		2.4938	4.3025	4.9620	4.2860	4.4342
H11	3.3948	2.1467	1.0854	2.1556	3.4027	3.8790	4.6027	4.8797	5.7248	2.4938		2.4816	4.2994	4.9629	6.4381
H12	3.8660	3.3937	2.1528	1.0859	2.1519	3.3948	5.3327	6.0913	6.0080	4.3025	2.4816		2.4798	4.2972	6.9168
H13	3.3955	3.8774	3.4026	2.1545	1.0855	2.1477	4.6465	5.7448	4.7502	4.9620	4.2994	2.4798		2.4856	5.7155
H14	2.1512	3.4038	3.8775	3.4000	2.1570	1.0840	2.7198	3.9371	2.3688	4.2860	4.9629	4.2972	2.4856		3.3140
H15	3.1457	4.2979	5.5307	5.8450	5.0640	3.6752	1.8486	2.2544	0.9656	4.4342	6.4381	6.9168	5.7155	3.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.765	C1	C2	H10	118.876
C1	C6	C5	119.632	C1	C6	H14	119.549
C1	C7	O8	124.838	C1	C7	O9	112.483
C2	C1	C6	120.315	C2	C1	C7	118.076
C2	C3	C4	119.977	C2	C3	H11	119.843
C3	C2	H10	121.359	C3	C4	C5	120.270
C3	C4	H12	119.876	C4	C3	H11	120.180
C4	C5	C6	120.041	C4	C5	H13	120.137
C5	C4	H12	119.854	C5	C6	H14	120.819
C6	C1	C7	121.609	C6	C5	H13	119.822
C7	O9	H15	104.412	O8	C7	O9	122.679

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.055
2	C	-0.188
3	C	-0.204
4	C	-0.153
5	C	-0.240
6	C	-0.016
7	C	0.446
8	O	-0.479
9	O	-0.468
10	H	0.189
11	H	0.164
12	H	0.161
13	H	0.162
14	H	0.181
15	H	0.390

	x	y	z	Total
	-1.236	-1.736	0.000	2.131
CHELPG
AIM
ESP

<r²>	328.956
(<r²>)^1/2	18.137

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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