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	hartrees
Energy at 0K	-420.733317
Energy at 298.15K	-420.740452
Nuclear repulsion energy	405.821818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3648	92.31
2	A'	3254	3097	2.95
3	A'	3250	3092	5.42
4	A'	3237	3080	12.96
5	A'	3228	3071	10.43
6	A'	3216	3060	0.36
7	A'	1857	1767	309.53
8	A'	1687	1605	18.67
9	A'	1666	1585	4.40
10	A'	1548	1473	4.03
11	A'	1503	1430	20.35
12	A'	1416	1348	165.49
13	A'	1394	1326	5.06
14	A'	1348	1282	4.72
15	A'	1228	1169	148.44
16	A'	1201	1143	103.22
17	A'	1193	1135	0.25
18	A'	1147	1091	51.54
19	A'	1112	1058	30.73
20	A'	1062	1011	9.42
21	A'	1024	974	0.97
22	A'	787	749	13.90
23	A'	641	610	55.55
24	A'	631	600	0.02
25	A'	502	478	5.66
26	A'	386	367	5.66
27	A'	214	204	1.48
28	A"	1021	972	0.05
29	A"	1001	953	0.10
30	A"	966	919	1.40
31	A"	875	832	0.05
32	A"	825	785	0.04
33	A"	736	700	138.25
34	A"	709	674	4.75
35	A"	614	584	64.92
36	A"	435	414	7.71
37	A"	415	395	0.43
38	A"	159	152	0.64
39	A"	70	66	1.03

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.267	-0.368
C3	1.388	-1.751
C4	0.246	-2.549
C5	-1.018	-1.964
C6	-1.145	-0.580
C7	-0.072	1.701
O8	0.889	2.439
O9	-1.335	2.171
H10	2.137	0.278
H11	2.372	-2.208
H12	0.342	-3.630
H13	-1.905	-2.588
H14	-2.123	-0.115
H15	-1.255	3.135

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3967	2.4113	2.7806	2.4101	1.3970	1.4825	2.3898	2.3633	2.1374	3.3947	3.8656	3.3936	2.1495	3.1727
C2	1.3967		1.3881	2.4078	2.7866	2.4206	2.4645	2.8326	3.6350	1.0839	2.1464	3.3903	3.8711	3.3991	4.3158
C3	2.4113	1.3881		1.3935	2.4157	2.7907	3.7483	4.2197	4.7746	2.1625	1.0845	2.1509	3.3982	3.8739	5.5547
C4	2.7806	2.4078	1.3935		1.3929	2.4108	4.2623	5.0294	4.9778	3.4009	2.1528	1.0850	2.1516	3.3967	5.8787
C5	2.4101	2.7866	2.4157	1.3929		1.3897	3.7856	4.7981	4.1471	3.8701	3.3985	2.1501	1.0845	2.1541	5.1043
C6	1.3970	2.4206	2.7907	2.4108	1.3897		2.5213	3.6401	2.7576	3.3918	3.8752	3.3927	2.1468	1.0832	3.7165
C7	1.4825	2.4645	3.7483	4.2623	3.7856	2.5213		1.2109	1.3476	2.6272	4.6102	5.3472	4.6646	2.7402	1.8585
O8	2.3898	2.8326	4.2197	5.0294	4.7981	3.6401	1.2109		2.2394	2.4955	4.8781	6.0936	5.7510	3.9490	2.2532
O9	2.3633	3.6350	4.7746	4.9778	4.1471	2.7576	1.3476	2.2394		3.9539	5.7371	6.0382	4.7928	2.4182	0.9672
H10	2.1374	1.0839	2.1625	3.4009	3.8701	3.3918	2.6272	2.4955	3.9539		2.4972	4.3005	4.9546	4.2778	4.4340
H11	3.3947	2.1464	1.0845	2.1528	3.3985	3.8752	4.6102	4.8781	5.7371	2.4972		2.4786	4.2938	4.9583	6.4573
H12	3.8656	3.3903	2.1509	1.0850	2.1501	3.3927	5.3472	6.0936	6.0382	4.3005	2.4786		2.4766	4.2928	6.9504
H13	3.3936	3.8711	3.3982	2.1516	1.0845	2.1468	4.6646	5.7510	4.7928	4.9546	4.2938	2.4766		2.4822	5.7594
H14	2.1495	3.3991	3.8739	3.3967	2.1541	1.0832	2.7402	3.9490	2.4182	4.2778	4.9583	4.2928	2.4822		3.3641
H15	3.1727	4.3158	5.5547	5.8787	5.1043	3.7165	1.8585	2.2532	0.9672	4.4340	6.4573	6.9504	5.7594	3.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.974	C1	C2	H10	118.463
C1	C6	C5	119.729	C1	C6	H14	119.609
C1	C7	O8	124.765	C1	C7	O9	113.163
C2	C1	C6	120.096	C2	C1	C7	117.703
C2	C3	C4	119.906	C2	C3	H11	119.971
C3	C2	H10	121.563	C3	C4	C5	120.217
C3	C4	H12	119.904	C4	C3	H11	120.123
C4	C5	C6	120.078	C4	C5	H13	120.056
C5	C4	H12	119.879	C5	C6	H14	120.662
C6	C1	C7	122.201	C6	C5	H13	119.865
C7	O9	H15	105.635	O8	C7	O9	122.071

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	-0.028
2	C	-0.116
3	C	-0.138
4	C	-0.113
5	C	-0.138
6	C	-0.118
7	C	0.592
8	O	-0.489
9	O	-0.519
10	H	0.162
11	H	0.137
12	H	0.136
13	H	0.136
14	H	0.156
15	H	0.340

	x	y	z	Total
	-1.248	-1.455	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	12.442	-0.198	0.000
y	-0.198	15.538	0.000
z	0.000	0.000	4.180

<r²>	327.348
(<r²>)^1/2	18.093

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)