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	hartrees
Energy at 0K	-418.153754
Energy at 298.15K	-418.161476
Nuclear repulsion energy	406.740049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4003	3614	134.72
2	A'	3418	3086	2.90
3	A'	3406	3075	6.47
4	A'	3389	3060	20.33
5	A'	3377	3049	16.61
6	A'	3361	3035	1.20
7	A'	1895	1711	435.65
8	A'	1810	1634	22.44
9	A'	1781	1608	16.09
10	A'	1678	1515	7.60
11	A'	1629	1470	26.64
12	A'	1511	1364	165.45
13	A'	1498	1352	10.54
14	A'	1391	1256	6.72
15	A'	1328	1199	9.06
16	A'	1301	1175	175.42
17	A'	1289	1163	21.81
18	A'	1217	1099	72.95
19	A'	1189	1073	115.88
20	A'	1143	1032	12.35
21	A'	1111	1003	2.24
22	A'	843	761	6.41
23	A'	700	632	2.54
24	A'	692	625	66.81
25	A'	543	490	6.53
26	A'	416	375	10.65
27	A'	235	212	1.43
28	A"	1198	1082	0.02
29	A"	1172	1058	0.01
30	A"	1126	1017	3.27
31	A"	999	902	0.00
32	A"	921	832	3.01
33	A"	809	730	220.97
34	A"	782	706	6.39
35	A"	640	578	154.25
36	A"	488	441	15.34
37	A"	469	423	0.31
38	A"	180	163	0.56
39	A"	79	71	1.37

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.286	-0.314
C3	1.466	-1.687
C4	0.361	-2.529
C5	-0.923	-1.999
C6	-1.106	-0.626
C7	-0.148	1.682
O8	0.769	2.480
O9	-1.434	2.103
H10	2.126	0.351
H11	2.456	-2.098
H12	0.500	-3.593
H13	-1.774	-2.652
H14	-2.091	-0.207
H15	-1.517	3.054

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3920	2.4037	2.7705	2.4021	1.3913	1.4715	2.3893	2.3681	2.1300	3.3758	3.8436	3.3740	2.1337	3.2154
C2	1.3920		1.3841	2.3998	2.7781	2.4121	2.4584	2.8422	3.6389	1.0715	2.1327	3.3712	3.8505	3.3786	4.3817
C3	2.4037	1.3841		1.3891	2.4087	2.7817	3.7357	4.2250	4.7718	2.1423	1.0723	2.1366	3.3801	3.8520	5.6005
C4	2.7705	2.3998	1.3891		1.3882	2.4023	4.2416	5.0256	4.9672	3.3777	2.1393	1.0731	2.1381	3.3763	5.8894
C5	2.4021	2.7781	2.4087	1.3882		1.3857	3.7625	4.7887	4.1343	3.8495	3.3803	2.1358	1.0723	2.1394	5.0877
C6	1.3913	2.4121	2.7817	2.4023	1.3857		2.4992	3.6284	2.7487	3.3761	3.8540	3.3734	2.1331	1.0703	3.7023
C7	1.4715	2.4584	3.7357	4.2416	3.7625	2.4992		1.2158	1.3528	2.6349	4.5901	5.3147	4.6291	2.7101	1.9374
O8	2.3893	2.8422	4.2250	5.0256	4.7887	3.6284	1.2158		2.2351	2.5246	4.8788	6.0790	5.7277	3.9247	2.3570
O9	2.3681	3.6389	4.7718	4.9672	4.1343	2.7487	1.3528	2.2351		3.9674	5.7251	6.0150	4.7671	2.4018	0.9539
H10	2.1300	1.0715	2.1423	3.3777	3.8495	3.3761	2.6349	2.5246	3.9674		2.4708	4.2659	4.9219	4.2534	4.5356
H11	3.3758	2.1327	1.0723	2.1393	3.3803	3.8540	4.5901	4.8788	5.7251	2.4708		2.4623	4.2661	4.9243	6.5052
H12	3.8436	3.3712	2.1366	1.0731	2.1358	3.3734	5.3147	6.0790	6.0150	4.2659	2.4623		2.4606	4.2630	6.9453
H13	3.3740	3.8505	3.3801	2.1381	1.0723	2.1331	4.6291	5.7277	4.7671	4.9219	4.2661	2.4606		2.4652	5.7110
H14	2.1337	3.3786	3.8520	3.3763	2.1394	1.0703	2.7101	3.9247	2.4018	4.2534	4.9243	4.2630	2.4652		3.3106
H15	3.2154	4.3817	5.6005	5.8894	5.0877	3.7023	1.9374	2.3570	0.9539	4.5356	6.5052	6.9453	5.7110	3.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.957	C1	C2	H10	119.098
C1	C6	C5	119.765	C1	C6	H14	119.603
C1	C7	O8	125.248	C1	C7	O9	113.891
C2	C1	C6	120.138	C2	C1	C7	118.274
C2	C3	C4	119.846	C2	C3	H11	119.973
C3	C2	H10	120.945	C3	C4	C5	120.292
C3	C4	H12	119.856	C4	C3	H11	120.181
C4	C5	C6	120.002	C4	C5	H13	120.125
C5	C4	H12	119.852	C5	C6	H14	120.632
C6	C1	C7	121.589	C6	C5	H13	119.872
C7	O9	H15	113.120	O8	C7	O9	120.862

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	-0.170
2	C	-0.143
3	C	-0.221
4	C	-0.168
5	C	-0.223
6	C	-0.130
7	C	0.770
8	O	-0.561
9	O	-0.747
10	H	0.259
11	H	0.212
12	H	0.212
13	H	0.210
14	H	0.258
15	H	0.444

	x	y	z	Total
	-1.291	-2.079	0.000	2.447
CHELPG
AIM
ESP

	x	y	z
x	11.686	-0.011	0.000
y	-0.011	14.095	0.000
z	0.000	0.000	3.465

<r²>	0.000
(<r²>)^1/2	0.000

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)