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	hartrees
Energy at 0K	-420.720183
Energy at 298.15K	-420.727299
Nuclear repulsion energy	405.720851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3571	88.52
2	A'	3259	3091	3.04
3	A'	3255	3087	5.42
4	A'	3241	3074	16.23
5	A'	3231	3064	12.02
6	A'	3219	3053	0.39
7	A'	1859	1763	312.69
8	A'	1690	1602	18.77
9	A'	1669	1583	4.32
10	A'	1555	1475	3.33
11	A'	1509	1431	19.49
12	A'	1420	1346	150.56
13	A'	1395	1323	4.17
14	A'	1357	1286	5.14
15	A'	1237	1173	177.82
16	A'	1210	1147	90.02
17	A'	1200	1138	0.23
18	A'	1149	1089	48.26
19	A'	1117	1059	32.80
20	A'	1065	1010	9.13
21	A'	1026	973	1.00
22	A'	788	747	13.44
23	A'	641	608	55.54
24	A'	631	599	0.02
25	A'	502	476	5.68
26	A'	386	366	5.58
27	A'	214	203	1.45
28	A"	1020	968	0.09
29	A"	998	946	0.13
30	A"	966	916	1.53
31	A"	875	830	0.06
32	A"	826	784	0.03
33	A"	738	700	145.11
34	A"	709	672	5.28
35	A"	621	589	63.56
36	A"	436	414	7.38
37	A"	416	395	0.41
38	A"	160	151	0.65
39	A"	69	66	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.267	-0.367
C3	1.391	-1.750
C4	0.250	-2.550
C5	-1.015	-1.966
C6	-1.144	-0.582
C7	-0.073	1.701
O8	0.885	2.441
O9	-1.339	2.169
H10	2.138	0.279
H11	2.376	-2.205
H12	0.347	-3.631
H13	-1.902	-2.591
H14	-2.124	-0.119
H15	-1.258	3.136

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3969	2.4120	2.7816	2.4107	1.3973	1.4821	2.3904	2.3635	2.1388	3.3957	3.8671	3.3945	2.1507	3.1755
C2	1.3969		1.3883	2.4081	2.7866	2.4205	2.4646	2.8343	3.6358	1.0842	2.1469	3.3912	3.8718	3.3999	4.3187
C3	2.4120	1.3883		1.3937	2.4159	2.7909	3.7487	4.2216	4.7754	2.1618	1.0851	2.1516	3.3990	3.8745	5.5581
C4	2.7816	2.4081	1.3937		1.3931	2.4112	4.2629	5.0313	4.9784	3.4009	2.1536	1.0855	2.1525	3.3970	5.8826
C5	2.4107	2.7866	2.4159	1.3931		1.3899	3.7859	4.7993	4.1471	3.8706	3.3993	2.1509	1.0851	2.1537	5.1080
C6	1.3973	2.4205	2.7909	2.4112	1.3899		2.5214	3.6407	2.7574	3.3928	3.8759	3.3937	2.1472	1.0836	3.7200
C7	1.4821	2.4646	3.7487	4.2629	3.7859	2.5214		1.2108	1.3487	2.6293	4.6108	5.3484	4.6651	2.7418	1.8611
O8	2.3904	2.8343	4.2216	5.0313	4.7993	3.6407	1.2108		2.2398	2.4995	4.8803	6.0961	5.7523	3.9506	2.2527
O9	2.3635	3.6358	4.7754	4.9784	4.1471	2.7574	1.3487	2.2398		3.9569	5.7384	6.0393	4.7926	2.4190	0.9710
H10	2.1388	1.0842	2.1618	3.4009	3.8706	3.3928	2.6293	2.4995	3.9569		2.4958	4.3007	4.9557	4.2803	4.4384
H11	3.3957	2.1469	1.0851	2.1536	3.3993	3.8759	4.6108	4.8803	5.7384	2.4958		2.4798	4.2953	4.9595	6.4607
H12	3.8671	3.3912	2.1516	1.0855	2.1509	3.3937	5.3484	6.0961	6.0393	4.3007	2.4798		2.4777	4.2933	6.9549
H13	3.3945	3.8718	3.3990	2.1525	1.0851	2.1472	4.6651	5.7523	4.7926	4.9557	4.2953	2.4777		2.4812	5.7632
H14	2.1507	3.3999	3.8745	3.3970	2.1537	1.0836	2.7418	3.9506	2.4190	4.2803	4.9595	4.2933	2.4812		3.3688
H15	3.1755	4.3187	5.5581	5.8826	5.1080	3.7200	1.8611	2.2527	0.9710	4.4384	6.4607	6.9549	5.7632	3.3688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H10	118.552
C1	C6	C5	119.750	C1	C6	H14	119.673
C1	C7	O8	124.856	C1	C7	O9	113.127
C2	C1	C6	120.058	C2	C1	C7	117.722
C2	C3	C4	119.907	C2	C3	H11	119.956
C3	C2	H10	121.448	C3	C4	C5	120.200
C3	C4	H12	119.912	C4	C3	H11	120.136
C4	C5	C6	120.084	C4	C5	H13	120.069
C5	C4	H12	119.888	C5	C6	H14	120.578
C6	C1	C7	122.219	C6	C5	H13	119.847
C7	O9	H15	105.544	O8	C7	O9	122.017

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

using model chemistry: mPW1PW91/6-31G*

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	0.004
2	C	-0.175
3	C	-0.179
4	C	-0.155
5	C	-0.178
6	C	-0.179
7	C	0.579
8	O	-0.486
9	O	-0.603
10	H	0.206
11	H	0.179
12	H	0.178
13	H	0.178
14	H	0.201
15	H	0.430

	x	y	z	Total
	-1.225	-1.477	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	12.366	-0.200	0.000
y	-0.200	15.471	0.000
z	0.000	0.000	4.118

<r²>	327.487
(<r²>)^1/2	18.097

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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