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	hartrees
Energy at 0K	-420.167998
Energy at 298.15K	-420.175220
HF Energy	-418.473416
Nuclear repulsion energy	407.406003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3595	107.33
2	A'	3268	3103	2.33
3	A'	3258	3093	5.49
4	A'	3246	3081	5.06
5	A'	3233	3069	6.53
6	A'	3216	3053	0.11
7	A'	1820	1728	258.41
8	A'	1669	1585	8.68
9	A'	1645	1562	5.76
10	A'	1539	1461	6.39
11	A'	1494	1418	12.32
12	A'	1484	1409	6.72
13	A'	1404	1333	143.53
14	A'	1344	1276	3.07
15	A'	1228	1166	89.46
16	A'	1206	1145	69.19
17	A'	1199	1139	7.41
18	A'	1130	1073	77.73
19	A'	1104	1048	71.73
20	A'	1058	1004	14.42
21	A'	1028	976	0.50
22	A'	783	743	12.44
23	A'	638	606	47.12
24	A'	625	593	0.07
25	A'	502	476	5.63
26	A'	388	368	4.94
27	A'	218	207	1.34
28	A"	1021	970	0.40
29	A"	1012	961	0.00
30	A"	979	929	2.04
31	A"	889	844	0.04
32	A"	845	803	0.85
33	A"	745	707	126.87
34	A"	722	686	0.01
35	A"	609	578	61.88
36	A"	446	423	10.12
37	A"	419	397	0.46
38	A"	166	157	0.81
39	A"	64	61	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.270	-0.342
C3	1.415	-1.718
C4	0.292	-2.536
C5	-0.977	-1.971
C6	-1.126	-0.594
C7	-0.100	1.691
O8	0.840	2.449
O9	-1.379	2.127
H10	2.124	0.313
H11	2.399	-2.155
H12	0.404	-3.606
H13	-1.848	-2.604
H14	-2.104	-0.148
H15	-1.313	3.091

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3893	2.4004	2.7715	2.3993	1.3897	1.4742	2.3818	2.3526	2.1259	3.3758	3.8480	3.3747	2.1362	3.1573
C2	1.3893		1.3840	2.4019	2.7753	2.4097	2.4521	2.8240	3.6210	1.0760	2.1353	3.3772	3.8517	3.3800	4.2971
C3	2.4004	1.3840		1.3891	2.4051	2.7791	3.7313	4.2069	4.7529	2.1515	1.0762	2.1415	3.3806	3.8538	5.5300
C4	2.7715	2.4019	1.3891		1.3884	2.4046	4.2450	5.0148	4.9526	3.3869	2.1413	1.0765	2.1405	3.3825	5.8517
C5	2.3993	2.7753	2.4051	1.3884		1.3855	3.7657	4.7790	4.1175	3.8510	3.3806	2.1402	1.0763	2.1436	5.0739
C6	1.3897	2.4097	2.7791	2.4046	1.3855		2.5046	3.6229	2.7321	3.3742	3.8554	3.3790	2.1354	1.0747	3.6900
C7	1.4742	2.4521	3.7313	4.2450	3.7657	2.5046		1.2081	1.3504	2.6167	4.5866	5.3214	4.6365	2.7198	1.8527
O8	2.3818	2.8240	4.2069	5.0148	4.7790	3.6229	1.2081		2.2423	2.4920	4.8603	6.0710	5.7231	3.9262	2.2476
O9	2.3526	3.6210	4.7529	4.9526	4.1175	2.7321	1.3504	2.2423		3.9443	5.7097	6.0038	4.7534	2.3876	0.9671
H10	2.1259	1.0760	2.1515	3.3869	3.8510	3.3742	2.6167	2.4920	3.9443		2.4829	4.2799	4.9274	4.2531	4.4199
H11	3.3758	2.1353	1.0762	2.1413	3.3806	3.8554	4.5866	4.8603	5.7097	2.4829		2.4671	4.2702	4.9300	6.4268
H12	3.8480	3.3772	2.1415	1.0765	2.1402	3.3790	5.3214	6.0710	6.0038	4.2799	2.4671		2.4649	4.2722	6.9145
H13	3.3747	3.8517	3.3806	2.1405	1.0763	2.1354	4.6365	5.7231	4.7534	4.9274	4.2702	2.4649		2.4689	5.7201
H14	2.1362	3.3800	3.8538	3.3825	2.1436	1.0747	2.7198	3.9262	2.3876	4.2531	4.9300	4.2722	2.4689		3.3346
H15	3.1573	4.2971	5.5300	5.8517	5.0739	3.6900	1.8527	2.2476	0.9671	4.4199	6.4268	6.9145	5.7201	3.3346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.891	C1	C2	H10	118.616
C1	C6	C5	119.664	C1	C6	H14	119.636
C1	C7	O8	124.947	C1	C7	O9	112.720
C2	C1	C6	120.255	C2	C1	C7	117.789
C2	C3	C4	120.029	C2	C3	H11	119.918
C3	C2	H10	121.493	C3	C4	C5	119.972
C3	C4	H12	120.044	C4	C3	H11	120.053
C4	C5	C6	120.190	C4	C5	H13	120.024
C5	C4	H12	119.983	C5	C6	H14	120.700
C6	C1	C7	121.956	C6	C5	H13	119.786
C7	O9	H15	104.946	O8	C7	O9	122.333

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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