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	hartrees
Energy at 0K	-420.837657
Energy at 298.15K	-420.844831
HF Energy	-420.837657
Nuclear repulsion energy	406.885181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3669	97.59
2	A'	3242	3102	2.14
3	A'	3230	3090	10.62
4	A'	3218	3079	5.62
5	A'	3210	3070	8.83
6	A'	3196	3058	1.10
7	A'	1831	1751	382.75
8	A'	1677	1605	14.70
9	A'	1658	1586	5.48
10	A'	1543	1476	3.74
11	A'	1499	1434	15.46
12	A'	1395	1334	143.17
13	A'	1359	1300	6.06
14	A'	1340	1282	1.85
15	A'	1224	1171	151.45
16	A'	1202	1150	91.53
17	A'	1191	1139	3.48
18	A'	1135	1085	65.87
19	A'	1110	1062	41.61
20	A'	1058	1012	13.73
21	A'	1030	986	0.35
22	A'	786	752	12.72
23	A'	647	619	50.86
24	A'	635	608	0.07
25	A'	502	480	5.46
26	A'	387	370	4.50
27	A'	217	208	1.61
28	A"	1031	986	0.05
29	A"	1024	979	0.59
30	A"	974	932	1.32
31	A"	880	842	0.00
32	A"	835	799	0.28
33	A"	735	703	126.94
34	A"	700	670	11.70
35	A"	605	579	59.35
36	A"	438	419	8.50
37	A"	414	396	0.45
38	A"	156	149	0.66
39	A"	60	57	1.31

Atom	x (Å)	y (Å)
C1	0.000	0.215
C2	1.270	-0.351
C3	1.414	-1.726
C4	0.290	-2.539
C5	-0.977	-1.976
C6	-1.126	-0.601
C7	-0.101	1.695
O8	0.834	2.453
O9	-1.370	2.152
H10	2.130	0.302
H11	2.401	-2.166
H12	0.403	-3.614
H13	-1.851	-2.612
H14	-2.110	-0.158
H15	-1.307	3.114

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3906	2.4013	2.7691	2.3993	1.3907	1.4831	2.3880	2.3719	2.1321	3.3815	3.8503	3.3793	2.1426	3.1802
C2	1.3906		1.3821	2.3969	2.7728	2.4090	2.4630	2.8376	3.6376	1.0803	2.1384	3.3760	3.8538	3.3854	4.3189
C3	2.4013	1.3821		1.3868	2.4034	2.7777	3.7411	4.2186	4.7730	2.1509	1.0809	2.1417	3.3828	3.8567	5.5526
C4	2.7691	2.3969	1.3868		1.3859	2.4000	4.2515	5.0210	4.9753	3.3848	2.1433	1.0812	2.1423	3.3806	5.8743
C5	2.3993	2.7728	2.4034	1.3859		1.3835	3.7741	4.7850	4.1466	3.8529	3.3827	2.1411	1.0811	2.1428	5.1013
C6	1.3907	2.4090	2.7777	2.4000	1.3835		2.5141	3.6287	2.7633	3.3793	3.8585	3.3787	2.1378	1.0791	3.7196
C7	1.4831	2.4630	3.7411	4.2515	3.7741	2.5141		1.2040	1.3483	2.6305	4.6008	5.3326	4.6487	2.7325	1.8627
O8	2.3880	2.8376	4.2186	5.0210	4.7850	3.6287	1.2040		2.2245	2.5110	4.8773	6.0820	5.7326	3.9348	2.2416
O9	2.3719	3.6376	4.7730	4.9753	4.1466	2.7633	1.3483	2.2245		3.9587	5.7324	6.0318	4.7879	2.4250	0.9646
H10	2.1321	1.0803	2.1509	3.3848	3.8529	3.3793	2.6305	2.5110	3.9587		2.4831	4.2802	4.9339	4.2651	4.4415
H11	3.3815	2.1384	1.0809	2.1433	3.3827	3.8585	4.6008	4.8773	5.7324	2.4831		2.4673	4.2751	4.9376	6.4524
H12	3.8503	3.3760	2.1417	1.0812	2.1411	3.3787	5.3326	6.0820	6.0318	4.2802	2.4673		2.4664	4.2730	6.9421
H13	3.3793	3.8538	3.3828	2.1423	1.0811	2.1378	4.6487	5.7326	4.7879	4.9339	4.2751	2.4664		2.4679	5.7520
H14	2.1426	3.3854	3.8567	3.3806	2.1428	1.0791	2.7325	3.9348	2.4250	4.2651	4.9376	4.2730	2.4679		3.3689
H15	3.1802	4.3189	5.5526	5.8743	5.1013	3.7196	1.8627	2.2416	0.9646	4.4415	6.4524	6.9421	5.7520	3.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.003	C1	C2	H10	118.752
C1	C6	C5	119.734	C1	C6	H14	119.814
C1	C7	O8	125.100	C1	C7	O9	113.716
C2	C1	C6	120.029	C2	C1	C7	117.950
C2	C3	C4	119.916	C2	C3	H11	120.008
C3	C2	H10	121.246	C3	C4	C5	120.179
C3	C4	H12	119.897	C4	C3	H11	120.077
C4	C5	C6	120.139	C4	C5	H13	120.043
C5	C4	H12	119.924	C5	C6	H14	120.452
C6	C1	C7	122.021	C6	C5	H13	119.818
C7	O9	H15	106.104	O8	C7	O9	121.184

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

using model chemistry: wB97X-D/aug-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	1.447
2	C	-1.116
3	C	-0.601
4	C	-0.339
5	C	-0.697
6	C	-0.799
7	C	0.742
8	O	-0.863
9	O	-0.375
10	H	0.312
11	H	0.620
12	H	0.506
13	H	0.638
14	H	0.337
15	H	0.188

	x	y	z	Total
	-1.249	-1.668	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	14.137	-0.244	0.000
y	-0.244	17.334	0.000
z	0.000	0.000	7.794

<r²>	327.030
(<r²>)^1/2	18.084

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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