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	hartrees
Energy at 0K	-418.334478
Energy at 298.15K	-418.341791
Nuclear repulsion energy	405.328949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3398	43.70
2	A'	3265	3124	1.07
3	A'	3247	3106	8.67
4	A'	3235	3095	4.79
5	A'	3226	3086	8.25
6	A'	3214	3075	0.61
7	A'	1786	1709	200.85
8	A'	1659	1587	12.52
9	A'	1637	1566	6.41
10	A'	1552	1485	2.72
11	A'	1512	1446	18.00
12	A'	1416	1355	109.07
13	A'	1388	1328	15.41
14	A'	1358	1299	3.36
15	A'	1246	1192	0.92
16	A'	1230	1177	2.15
17	A'	1206	1154	119.93
18	A'	1133	1084	8.87
19	A'	1091	1044	185.57
20	A'	1067	1021	54.14
21	A'	1042	997	2.91
22	A'	784	750	4.40
23	A'	653	624	0.21
24	A'	634	607	52.67
25	A'	504	483	6.19
26	A'	396	379	8.85
27	A'	231	221	1.77
28	A"	1057	1011	0.23
29	A"	1033	988	0.04
30	A"	991	948	3.07
31	A"	892	853	0.05
32	A"	846	809	0.39
33	A"	739	707	174.71
34	A"	735	704	0.10
35	A"	602	576	99.91
36	A"	439	420	14.24
37	A"	429	411	2.75
38	A"	166	158	2.04
39	A"	99	95	0.53

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.266	-0.365
C3	1.389	-1.747
C4	0.243	-2.542
C5	-1.022	-1.956
C6	-1.149	-0.572
C7	-0.057	1.688
O8	0.912	2.439
O9	-1.350	2.151
H10	2.127	0.291
H11	2.369	-2.205
H12	0.337	-3.621
H13	-1.906	-2.581
H14	-2.117	-0.091
H15	-1.325	3.143

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3933	2.4055	2.7705	2.4018	1.3934	1.4712	2.4015	2.3582	2.1286	3.3885	3.8534	3.3858	2.1391	3.2113
C2	1.3933		1.3875	2.4059	2.7870	2.4232	2.4416	2.8261	3.6292	1.0825	2.1459	3.3864	3.8695	3.3937	4.3605
C3	2.4055	1.3875		1.3948	2.4200	2.7962	3.7261	4.2130	4.7637	2.1673	1.0823	2.1495	3.3989	3.8769	5.5920
C4	2.7705	2.4059	1.3948		1.3947	2.4127	4.2406	5.0262	4.9564	3.4025	2.1524	1.0829	2.1498	3.4028	5.8974
C5	2.4018	2.7870	2.4200	1.3947		1.3901	3.7692	4.8017	4.1200	3.8688	3.4004	2.1495	1.0825	2.1625	5.1077
C6	1.3934	2.4232	2.7962	2.4127	1.3901		2.5091	3.6481	2.7300	3.3875	3.8784	3.3921	2.1473	1.0810	3.7185
C7	1.4712	2.4416	3.7261	4.2406	3.7692	2.5091		1.2259	1.3737	2.5926	4.5868	5.3234	4.6517	2.7214	1.9301
O8	2.4015	2.8261	4.2130	5.0262	4.8017	3.6481	1.2259		2.2799	2.4684	4.8677	6.0876	5.7567	3.9462	2.3446
O9	2.3582	3.6292	4.7637	4.9564	4.1200	2.7300	1.3737	2.2799		3.9436	5.7279	6.0137	4.7643	2.3694	0.9920
H10	2.1286	1.0825	2.1673	3.4025	3.8688	3.3875	2.5926	2.4684	3.9436		2.5077	4.3023	4.9513	4.2612	4.4778
H11	3.3885	2.1459	1.0823	2.1524	3.4004	3.8784	4.5868	4.8677	5.7279	2.5077		2.4769	4.2918	4.9591	6.4997
H12	3.8534	3.3864	2.1495	1.0829	2.1495	3.3921	5.3234	6.0876	6.0137	4.3023	2.4769		2.4727	4.2992	6.9651
H13	3.3858	3.8695	3.3989	2.1498	1.0825	2.1473	4.6517	5.7567	4.7643	4.9513	4.2918	2.4727		2.4987	5.7529
H14	2.1391	3.3937	3.8769	3.4028	2.1625	1.0810	2.7214	3.9462	2.3694	4.2612	4.9591	4.2992	2.4987		3.3292
H15	3.2113	4.3605	5.5920	5.8974	5.1077	3.7185	1.9301	2.3446	0.9920	4.4778	6.4997	6.9651	5.7529	3.3292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.779	C1	C2	H10	118.036
C1	C6	C5	119.276	C1	C6	H14	119.109
C1	C7	O8	125.597	C1	C7	O9	111.933
C2	C1	C6	120.813	C2	C1	C7	116.912
C2	C3	C4	119.701	C2	C3	H11	120.149
C3	C2	H10	122.185	C3	C4	C5	120.352
C3	C4	H12	119.821	C4	C3	H11	120.150
C4	C5	C6	120.078	C4	C5	H13	119.886
C5	C4	H12	119.827	C5	C6	H14	121.615
C6	C1	C7	122.274	C6	C5	H13	120.036
C7	O9	H15	108.265	O8	C7	O9	122.470

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

using model chemistry: B1B95/3-21G

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	-0.139
2	C	-0.174
3	C	-0.211
4	C	-0.200
5	C	-0.209
6	C	-0.187
7	C	0.670
8	O	-0.495
9	O	-0.579
10	H	0.242
11	H	0.220
12	H	0.220
13	H	0.219
14	H	0.241
15	H	0.382

	x	y	z	Total
	-1.172	-1.132	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	11.713	-0.260	0.000
y	-0.260	14.676	0.000
z	0.000	0.000	2.920

<r²>	326.705
(<r²>)^1/2	18.075

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

using model chemistry: B1B95/3-21G

States and conformations

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