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	hartrees
Energy at 0K	-420.218754
Energy at 298.15K	-420.225736
Nuclear repulsion energy	400.337182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3446	32.25
2	A'	3179	3135	4.13
3	A'	3167	3123	12.29
4	A'	3156	3112	16.23
5	A'	3145	3101	12.98
6	A'	3132	3089	0.42
7	A'	1677	1654	224.84
8	A'	1619	1597	18.17
9	A'	1594	1572	11.38
10	A'	1505	1484	3.29
11	A'	1465	1445	15.23
12	A'	1381	1362	3.21
13	A'	1350	1331	101.06
14	A'	1337	1319	2.57
15	A'	1204	1187	5.42
16	A'	1190	1174	0.29
17	A'	1167	1151	126.41
18	A'	1098	1083	6.17
19	A'	1049	1034	97.52
20	A'	1028	1014	141.45
21	A'	1008	995	0.15
22	A'	759	748	1.09
23	A'	629	621	0.71
24	A'	612	603	43.75
25	A'	486	480	7.42
26	A'	377	372	8.32
27	A'	207	204	1.09
28	A"	1003	989	0.37
29	A"	978	964	0.10
30	A"	946	933	3.60
31	A"	857	845	0.04
32	A"	803	791	8.39
33	A"	703	694	129.67
34	A"	696	686	18.80
35	A"	611	602	89.88
36	A"	427	421	9.22
37	A"	408	403	0.58
38	A"	157	155	0.76
39	A"	75	74	0.73

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.297	-0.335
C3	1.459	-1.727
C4	0.329	-2.567
C5	-0.964	-2.012
C6	-1.133	-0.618
C7	-0.119	1.700
O8	0.833	2.509
O9	-1.444	2.140
H10	2.157	0.340
H11	2.464	-2.159
H12	0.456	-3.654
H13	-1.841	-2.665
H14	-2.130	-0.174
H15	-1.432	3.132

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4129	2.4375	2.8119	2.4358	1.4129	1.4792	2.4310	2.3976	2.1602	3.4285	3.9058	3.4269	2.1673	3.2402
C2	1.4129		1.4017	2.4334	2.8153	2.4470	2.4791	2.8815	3.6925	1.0930	2.1654	3.4238	3.9087	3.4312	4.4121
C3	2.4375	1.4017		1.4083	2.4403	2.8197	3.7730	4.2823	4.8351	2.1815	1.0933	2.1721	3.4308	3.9112	5.6542
C4	2.8119	2.4334	1.4083		1.4079	2.4366	4.2905	5.1014	5.0296	3.4341	2.1732	1.0938	2.1721	3.4318	5.9651
C5	2.4358	2.8153	2.4403	1.4079		1.4032	3.8061	4.8648	4.1786	3.9080	3.4312	2.1715	1.0934	2.1762	5.1645
C6	1.4129	2.4470	2.8197	2.4366	1.4032		2.5301	3.6942	2.7754	3.4271	3.9130	3.4264	2.1657	1.0916	3.7621
C7	1.4792	2.4791	3.7730	4.2905	3.8061	2.5301		1.2499	1.3953	2.6518	4.6435	5.3843	4.6921	2.7483	1.9428
O8	2.4310	2.8815	4.2823	5.1014	4.8648	3.6942	1.2499		2.3063	2.5415	4.9448	6.1743	5.8244	3.9973	2.3493
O9	2.3976	3.6925	4.8351	5.0296	4.1786	2.7754	1.3953	2.3063		4.0255	5.8090	6.0969	4.8213	2.4132	0.9922
H10	2.1602	1.0930	2.1815	3.4341	3.9080	3.4271	2.6518	2.5415	4.0255		2.5176	4.3406	5.0014	4.3180	4.5474
H11	3.4285	2.1654	1.0933	2.1732	3.4312	3.9130	4.6435	4.9448	5.8090	2.5176		2.5026	4.3340	5.0045	6.5705
H12	3.9058	3.4238	2.1721	1.0938	2.1715	3.4264	5.3843	6.1743	6.0969	4.3406	2.5026		2.5007	4.3359	7.0434
H13	3.4269	3.9087	3.4308	2.1721	1.0934	2.1657	4.6921	5.8244	4.8213	5.0014	4.3340	2.5007		2.5082	5.8115
H14	2.1673	3.4312	3.9112	3.4318	2.1762	1.0916	2.7483	3.9973	2.4132	4.3180	5.0045	4.3359	2.5082		3.3785
H15	3.2402	4.4121	5.6542	5.9651	5.1645	3.7621	1.9428	2.3493	0.9922	4.5474	6.5705	7.0434	5.8115	3.3785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.995	C1	C2	H10	118.536
C1	C6	C5	119.753	C1	C6	H14	119.300
C1	C7	O8	125.730	C1	C7	O9	113.010
C2	C1	C6	119.981	C2	C1	C7	117.984
C2	C3	C4	119.985	C2	C3	H11	119.917
C3	C2	H10	121.470	C3	C4	C5	120.118
C3	C4	H12	119.948	C4	C3	H11	120.098
C4	C5	C6	120.168	C4	C5	H13	120.018
C5	C4	H12	119.933	C5	C6	H14	120.947
C6	C1	C7	122.035	C6	C5	H13	119.814
C7	O9	H15	107.729	O8	C7	O9	121.260

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

using model chemistry: PBEPBE/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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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	0.049
2	C	-0.129
3	C	-0.150
4	C	-0.118
5	C	-0.150
6	C	-0.119
7	C	0.360
8	O	-0.385
9	O	-0.528
10	H	0.174
11	H	0.147
12	H	0.146
13	H	0.146
14	H	0.174
15	H	0.382

	x	y	z	Total
	-1.095	-1.669	0.000	1.997
CHELPG
AIM
ESP

	x	y	z
x	12.850	-0.441	0.000
y	-0.441	16.591	0.000
z	0.000	0.000	3.684

<r²>	335.021
(<r²>)^1/2	18.304

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

using model chemistry: PBEPBE/6-31G

States and conformations

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