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	hartrees
Energy at 0K	-418.491497
Energy at 298.15K	-418.499095
HF Energy	-418.491497
Nuclear repulsion energy	409.082727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4118	3733	157.31
2	A'	3374	3058	3.11
3	A'	3369	3054	4.10
4	A'	3348	3034	18.17
5	A'	3337	3025	13.31
6	A'	3322	3011	0.82
7	A'	1971	1787	505.33
8	A'	1787	1620	21.45
9	A'	1763	1598	5.35
10	A'	1654	1499	3.50
11	A'	1601	1452	25.38
12	A'	1497	1357	169.41
13	A'	1461	1325	2.57
14	A'	1341	1215	50.38
15	A'	1317	1194	209.53
16	A'	1286	1166	41.87
17	A'	1221	1107	8.11
18	A'	1197	1085	78.18
19	A'	1166	1057	1.81
20	A'	1117	1012	6.91
21	A'	1087	985	0.02
22	A'	836	758	19.07
23	A'	696	631	60.60
24	A'	674	611	0.14
25	A'	534	484	4.88
26	A'	409	371	4.97
27	A'	234	212	1.96
28	A"	1131	1025	0.00
29	A"	1120	1015	0.03
30	A"	1078	977	0.83
31	A"	960	870	0.01
32	A"	916	831	1.62
33	A"	808	732	158.46
34	A"	759	688	6.52
35	A"	622	563	78.77
36	A"	477	432	12.53
37	A"	455	412	0.35
38	A"	175	159	0.73
39	A"	68	61	1.52

Atom	x (Å)	y (Å)
C1	0.000	0.212
C2	1.266	-0.349
C3	1.414	-1.717
C4	0.296	-2.528
C5	-0.967	-1.973
C6	-1.118	-0.604
C7	-0.109	1.689
O8	0.807	2.439
O9	-1.355	2.153
H10	2.119	0.298
H11	2.394	-2.151
H12	0.410	-3.594
H13	-1.832	-2.606
H14	-2.095	-0.169
H15	-1.307	3.097

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3851	2.3918	2.7559	2.3896	1.3843	1.4813	2.3684	2.3670	2.1206	3.3639	3.8281	3.3613	2.1297	3.1665
C2	1.3851		1.3762	2.3853	2.7618	2.3984	2.4587	2.8252	3.6236	1.0698	2.1259	3.3563	3.8338	3.3665	4.3000
C3	2.3918	1.3762		1.3808	2.3949	2.7664	3.7313	4.2000	4.7585	2.1345	1.0720	2.1285	3.3660	3.8353	5.5292
C4	2.7559	2.3853	1.3808		1.3798	2.3883	4.2366	4.9928	4.9634	3.3624	2.1316	1.0722	2.1302	3.3587	5.8483
C5	2.3896	2.7618	2.3949	1.3798		1.3778	3.7618	4.7553	4.1441	3.8315	3.3661	2.1270	1.0720	2.1274	5.0810
C6	1.3843	2.3984	2.7664	2.3883	1.3778		2.5055	3.6005	2.7666	3.3604	3.8383	3.3584	2.1257	1.0690	3.7050
C7	1.4813	2.4587	3.7313	4.2366	3.7618	2.5055		1.1832	1.3297	2.6266	4.5839	5.3088	4.6282	2.7206	1.8479
O8	2.3684	2.8252	4.2000	4.9928	4.7553	3.6005	1.1832		2.1808	2.5111	4.8564	6.0458	5.6934	3.9020	2.2133
O9	2.3670	3.6236	4.7585	4.9634	4.1441	2.7666	1.3297	2.1808		3.9382	5.7078	6.0118	4.7825	2.4374	0.9450
H10	2.1206	1.0698	2.1345	3.3624	3.8315	3.3604	2.6266	2.5111	3.9382		2.4640	4.2503	4.9034	4.2399	4.4234
H11	3.3639	2.1259	1.0720	2.1316	3.3661	3.8383	4.5839	4.8564	5.7078	2.4640		2.4534	4.2512	4.9073	6.4211
H12	3.8281	3.3563	2.1285	1.0722	2.1270	3.3584	5.3088	6.0458	6.0118	4.2503	2.4534		2.4508	4.2431	6.9072
H13	3.3613	3.8338	3.3660	2.1302	1.0720	2.1257	4.6282	5.6934	4.7825	4.9034	4.2512	2.4508		2.4504	5.7265
H14	2.1297	3.3665	3.8353	3.3587	2.1274	1.0690	2.7206	3.9020	2.4374	4.2399	4.9073	4.2431	2.4504		3.3599
H15	3.1665	4.3000	5.5292	5.8483	5.0810	3.7050	1.8479	2.2133	0.9450	4.4234	6.4211	6.9072	5.7265	3.3599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.040	C1	C2	H10	118.938
C1	C6	C5	119.803	C1	C6	H14	119.931
C1	C7	O8	125.091	C1	C7	O9	114.605
C2	C1	C6	120.009	C2	C1	C7	118.093
C2	C3	C4	119.801	C2	C3	H11	120.026
C3	C2	H10	121.023	C3	C4	C5	120.339
C3	C4	H12	119.857	C4	C3	H11	120.172
C4	C5	C6	120.007	C4	C5	H13	120.125
C5	C4	H12	119.804	C5	C6	H14	120.265
C6	C1	C7	121.898	C6	C5	H13	119.868
C7	O9	H15	107.448	O8	C7	O9	120.303

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

using model chemistry: HF/Def2TZVPP

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	-0.040
2	C	-0.105
3	C	-0.071
4	C	-0.077
5	C	-0.089
6	C	-0.117
7	C	0.553
8	O	-0.459
9	O	-0.371
10	H	0.129
11	H	0.101
12	H	0.099
13	H	0.099
14	H	0.117
15	H	0.230

	x	y	z	Total
	-1.363	-1.758	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	12.905	-0.076	0.000
y	-0.076	15.391	0.000
z	0.000	0.000	6.897

<r²>	324.955
(<r²>)^1/2	18.027

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

using model chemistry: HF/Def2TZVPP

States and conformations

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