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	hartrees
Energy at 0K	-420.682660
Energy at 298.15K	-420.689798
HF Energy	-420.682660
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3599	92.50
2	A'	3266	3098	2.21
3	A'	3253	3085	12.05
4	A'	3241	3074	10.21
5	A'	3230	3064	13.04
6	A'	3216	3050	2.53
7	A'	1872	1775	319.40
8	A'	1697	1610	16.29
9	A'	1677	1591	4.82
10	A'	1561	1480	3.84
11	A'	1513	1435	18.48
12	A'	1425	1351	150.26
13	A'	1373	1303	6.51
14	A'	1359	1289	2.72
15	A'	1243	1179	211.90
16	A'	1219	1156	66.54
17	A'	1205	1143	0.86
18	A'	1151	1092	43.43
19	A'	1123	1065	29.03
20	A'	1067	1012	9.24
21	A'	1029	976	0.67
22	A'	789	749	14.27
23	A'	646	613	55.67
24	A'	636	603	0.39
25	A'	503	477	5.52
26	A'	389	369	5.35
27	A'	220	208	1.48
28	A"	1027	974	0.12
29	A"	1010	958	0.53
30	A"	968	918	1.51
31	A"	879	834	0.00
32	A"	827	784	0.12
33	A"	737	699	141.74
34	A"	710	674	11.32
35	A"	619	587	65.45
36	A"	438	416	7.60
37	A"	418	397	0.57
38	A"	159	151	0.64
39	A"	66	63	1.07

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.271	-0.360
C3	1.405	-1.742
C4	0.270	-2.550
C5	-0.998	-1.975
C6	-1.138	-0.593
C7	-0.087	1.701
O8	0.860	2.454
O9	-1.355	2.166
H10	2.139	0.290
H11	2.393	-2.192
H12	0.375	-3.631
H13	-1.882	-2.606
H14	-2.122	-0.139
H15	-1.280	3.134

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3963	2.4113	2.7806	2.4093	1.3966	1.4856	2.3957	2.3732	2.1404	3.3956	3.8664	3.3935	2.1513	3.1846
C2	1.3963		1.3883	2.4075	2.7853	2.4199	2.4682	2.8438	3.6439	1.0846	2.1475	3.3909	3.8710	3.3999	4.3261
C3	2.4113	1.3883		1.3929	2.4144	2.7903	3.7522	4.2310	4.7843	2.1606	1.0855	2.1511	3.3982	3.8739	5.5662
C4	2.7806	2.4075	1.3929		1.3924	2.4109	4.2655	5.0381	4.9879	3.3997	2.1531	1.0858	2.1523	3.3961	5.8911
C5	2.4093	2.7853	2.4144	1.3924		1.3896	3.7871	4.8028	4.1565	3.8696	3.3982	2.1507	1.0857	2.1528	5.1167
C6	1.3966	2.4199	2.7903	2.4109	1.3896		2.5224	3.6427	2.7671	3.3936	3.8758	3.3936	2.1469	1.0836	3.7291
C7	1.4856	2.4682	3.7522	4.2655	3.7871	2.5224		1.2098	1.3506	2.6357	4.6151	5.3512	4.6660	2.7427	1.8645
O8	2.3957	2.8438	4.2310	5.0381	4.8028	3.6427	1.2098		2.2334	2.5137	4.8915	6.1035	5.7550	3.9508	2.2452
O9	2.3732	3.6439	4.7843	4.9879	4.1565	2.7671	1.3506	2.2334		3.9660	5.7475	6.0491	4.8014	2.4288	0.9707
H10	2.1404	1.0846	2.1606	3.3997	3.8696	3.3936	2.6357	2.5137	3.9660		2.4942	4.2992	4.9553	4.2823	4.4472
H11	3.3956	2.1475	1.0855	2.1531	3.3982	3.8758	4.6151	4.8915	5.7475	2.4942		2.4788	4.2947	4.9594	6.4690
H12	3.8664	3.3909	2.1511	1.0858	2.1507	3.3936	5.3512	6.1035	6.0491	4.2992	2.4788		2.4779	4.2925	6.9637
H13	3.3935	3.8710	3.3982	2.1523	1.0857	2.1469	4.6660	5.7550	4.8014	4.9553	4.2947	2.4779		2.4795	5.7717
H14	2.1513	3.3999	3.8739	3.3961	2.1528	1.0836	2.7427	3.9508	2.4288	4.2823	4.9594	4.2925	2.4795		3.3789
H15	3.1846	4.3261	5.5662	5.8911	5.1167	3.7291	1.8645	2.2452	0.9707	4.4472	6.4690	6.9637	5.7717	3.3789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.981	C1	C2	H10	118.721
C1	C6	C5	119.702	C1	C6	H14	119.777
C1	C7	O8	125.130	C1	C7	O9	113.514
C2	C1	C6	120.093	C2	C1	C7	117.810
C2	C3	C4	119.910	C2	C3	H11	119.979
C3	C2	H10	121.298	C3	C4	C5	120.184
C3	C4	H12	119.903	C4	C3	H11	120.111
C4	C5	C6	120.131	C4	C5	H13	120.069
C5	C4	H12	119.913	C5	C6	H14	120.521
C6	C1	C7	122.097	C6	C5	H13	119.799
C7	O9	H15	105.714	O8	C7	O9	121.356

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

using model chemistry: wB97X-D/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	0.016
2	C	-0.179
3	C	-0.176
4	C	-0.153
5	C	-0.175
6	C	-0.183
7	C	0.571
8	O	-0.482
9	O	-0.602
10	H	0.203
11	H	0.177
12	H	0.176
13	H	0.176
14	H	0.198
15	H	0.433

	x	y	z	Total
	-1.229	-1.456	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	12.363	-0.199	0.000
y	-0.199	15.218	0.000
z	0.000	0.000	4.099

<r²>	327.925
(<r²>)^1/2	18.109

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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