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	hartrees
Energy at 0K	-420.832712
Energy at 298.15K	-420.839907
HF Energy	-420.832712
Nuclear repulsion energy	406.929515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3670	96.73
2	A'	3244	3101	2.08
3	A'	3231	3089	10.69
4	A'	3220	3078	6.32
5	A'	3211	3069	9.32
6	A'	3197	3057	1.18
7	A'	1841	1760	351.11
8	A'	1680	1606	14.73
9	A'	1661	1588	5.46
10	A'	1545	1477	3.58
11	A'	1501	1435	16.90
12	A'	1401	1339	142.95
13	A'	1360	1300	6.45
14	A'	1342	1283	1.77
15	A'	1225	1172	150.70
16	A'	1204	1151	90.82
17	A'	1193	1141	3.34
18	A'	1137	1087	62.96
19	A'	1112	1063	39.16
20	A'	1060	1013	12.74
21	A'	1031	986	0.37
22	A'	787	752	13.22
23	A'	647	619	51.57
24	A'	636	608	0.05
25	A'	503	481	5.37
26	A'	387	370	4.53
27	A'	217	208	1.55
28	A"	1037	991	0.10
29	A"	1026	981	0.58
30	A"	976	933	1.38
31	A"	880	841	0.00
32	A"	837	800	0.39
33	A"	738	705	104.90
34	A"	713	681	33.36
35	A"	605	578	59.81
36	A"	440	421	9.41
37	A"	418	399	0.53
38	A"	156	149	0.76
39	A"	62	60	1.27

Atom	x (Å)	y (Å)
C1	0.000	0.215
C2	1.269	-0.352
C3	1.412	-1.726
C4	0.288	-2.539
C5	-0.978	-1.975
C6	-1.126	-0.600
C7	-0.100	1.695
O8	0.836	2.452
O9	-1.368	2.151
H10	2.130	0.302
H11	2.399	-2.167
H12	0.400	-3.614
H13	-1.853	-2.611
H14	-2.110	-0.155
H15	-1.303	3.113

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3904	2.4011	2.7689	2.3991	1.3905	1.4831	2.3876	2.3705	2.1313	3.3814	3.8502	3.3792	2.1420	3.1774
C2	1.3904		1.3821	2.3968	2.7726	2.4087	2.4627	2.8369	3.6362	1.0803	2.1384	3.3760	3.8537	3.3848	4.3155
C3	2.4011	1.3821		1.3867	2.4033	2.7775	3.7408	4.2178	4.7715	2.1514	1.0810	2.1417	3.3828	3.8566	5.5494
C4	2.7689	2.3968	1.3867		1.3859	2.3999	4.2514	5.0203	4.9736	3.3850	2.1434	1.0812	2.1424	3.3808	5.8716
C5	2.3991	2.7726	2.4033	1.3859		1.3834	3.7740	4.7844	4.1449	3.8526	3.3827	2.1412	1.0812	2.1432	5.0991
C6	1.3905	2.4087	2.7775	2.3999	1.3834		2.5141	3.6282	2.7616	3.3786	3.8584	3.3786	2.1378	1.0791	3.7175
C7	1.4831	2.4627	3.7408	4.2514	3.7740	2.5141		1.2035	1.3478	2.6290	4.6005	5.3326	4.6488	2.7318	1.8597
O8	2.3876	2.8369	4.2178	5.0203	4.7844	3.6282	1.2035		2.2246	2.5091	4.8765	6.0814	5.7321	3.9337	2.2388
O9	2.3705	3.6362	4.7715	4.9736	4.1449	2.7616	1.3478	2.2246		3.9565	5.7309	6.0302	4.7862	2.4226	0.9645
H10	2.1313	1.0803	2.1514	3.3850	3.8526	3.3786	2.6290	2.5091	3.9565		2.4839	4.2807	4.9338	4.2638	4.4368
H11	3.3814	2.1384	1.0810	2.1434	3.3827	3.8584	4.6005	4.8765	5.7309	2.4839		2.4675	4.2752	4.9375	6.4492
H12	3.8502	3.3760	2.1417	1.0812	2.1412	3.3786	5.3326	6.0814	6.0302	4.2807	2.4675		2.4665	4.2734	6.9396
H13	3.3792	3.8537	3.3828	2.1424	1.0812	2.1378	4.6488	5.7321	4.7862	4.9338	4.2752	2.4665		2.4686	5.7503
H14	2.1420	3.3848	3.8566	3.3808	2.1432	1.0791	2.7318	3.9337	2.4226	4.2638	4.9375	4.2734	2.4686		3.3668
H15	3.1774	4.3155	5.5494	5.8716	5.0991	3.7175	1.8597	2.2388	0.9645	4.4368	6.4492	6.9396	5.7503	3.3668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.008	C1	C2	H10	118.694
C1	C6	C5	119.738	C1	C6	H14	119.769
C1	C7	O8	125.092	C1	C7	O9	113.639
C2	C1	C6	120.030	C2	C1	C7	117.937
C2	C3	C4	119.911	C2	C3	H11	120.007
C3	C2	H10	121.298	C3	C4	C5	120.178
C3	C4	H12	119.899	C4	C3	H11	120.082
C4	C5	C6	120.135	C4	C5	H13	120.046
C5	C4	H12	119.923	C5	C6	H14	120.493
C6	C1	C7	122.033	C6	C5	H13	119.819
C7	O9	H15	105.885	O8	C7	O9	121.269

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

using model chemistry: wB97X-D/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.032
2	C	-0.113
3	C	-0.113
4	C	-0.103
5	C	-0.110
6	C	-0.133
7	C	0.332
8	O	-0.327
9	O	-0.242
10	H	0.139
11	H	0.119
12	H	0.120
13	H	0.118
14	H	0.136
15	H	0.208

	x	y	z	Total
	-1.256	-1.551	0.000	1.996
CHELPG
AIM
ESP

	x	y	z
x	13.395	-0.248	0.000
y	-0.248	16.410	0.000
z	0.000	0.000	6.162

<r²>	326.685
(<r²>)^1/2	18.074

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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