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	hartrees
Energy at 0K	-419.798095
Energy at 298.15K
HF Energy	-418.458496
Nuclear repulsion energy	405.214455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3587	98.02
2	A'	3260	3090	2.34
3	A'	3250	3081	6.40
4	A'	3241	3072	8.20
5	A'	3232	3063	8.50
6	A'	3220	3052	0.12
7	A'	1803	1709	276.49
8	A'	1655	1568	6.88
9	A'	1635	1550	6.02
10	A'	1534	1454	3.69
11	A'	1489	1412	15.08
12	A'	1446	1371	1.74
13	A'	1386	1314	119.88
14	A'	1351	1280	4.10
15	A'	1225	1162	126.99
16	A'	1209	1146	83.02
17	A'	1196	1134	0.29
18	A'	1124	1066	41.74
19	A'	1098	1041	105.66
20	A'	1051	996	17.36
21	A'	1006	954	2.25
22	A'	777	737	12.43
23	A'	641	607	44.06
24	A'	626	593	0.05
25	A'	500	474	5.83
26	A'	385	365	4.24
27	A'	220	209	1.12
28	A"	789	748	0.36
29	A"	731	693	0.22
30	A"	714	677	5.87
31	A"	675	639	103.61
32	A"	621	588	12.54
33	A"	617	585	6.49
34	A"	509	482	95.82
35	A"	127	121	0.53
36	A"	40i	38i	0.44
37	A"	255i	242i	0.19
38	A"	390i	370i	1.11
39	A"	1821i	1726i	0.57

Atom	x (Å)	y (Å)
C1	0.000	0.227
C2	1.289	-0.311
C3	1.456	-1.690
C4	0.345	-2.532
C5	-0.939	-1.991
C6	-1.118	-0.612
C7	-0.137	1.691
O8	0.798	2.476
O9	-1.442	2.079
H10	2.140	0.358
H11	2.454	-2.110
H12	0.480	-3.607
H13	-1.802	-2.644
H14	-2.110	-0.182
H15	-1.392	3.045

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3969	2.4075	2.7804	2.4081	1.3979	1.4706	2.3865	2.3472	2.1440	3.3888	3.8635	3.3895	2.1497	3.1428
C2	1.3969		1.3893	2.4133	2.7901	2.4262	2.4581	2.8299	3.6291	1.0823	2.1434	3.3937	3.8726	3.4020	4.2952
C3	2.4075	1.3893		1.3940	2.4138	2.7915	3.7379	4.2179	4.7547	2.1593	1.0824	2.1510	3.3949	3.8725	5.5256
C4	2.7804	2.4133	1.3940		1.3933	2.4145	4.2506	5.0284	4.9453	3.4020	2.1504	1.0831	2.1499	3.3989	5.8410
C5	2.4081	2.7901	2.4138	1.3933		1.3907	3.7682	4.7925	4.1009	3.8723	3.3947	2.1501	1.0825	2.1551	5.0558
C6	1.3979	2.4262	2.7915	2.4145	1.3907		2.5033	3.6341	2.7102	3.3996	3.8739	3.3947	2.1442	1.0811	3.6666
C7	1.4706	2.4581	3.7379	4.2506	3.7682	2.5033		1.2206	1.3613	2.6384	4.6004	5.3336	4.6440	2.7210	1.8459
O8	2.3865	2.8299	4.2179	5.0284	4.7925	3.6341	1.2206		2.2746	2.5073	4.8762	6.0910	5.7423	3.9400	2.2626
O9	2.3472	3.6291	4.7547	4.9453	4.1009	2.7102	1.3613	2.2746		3.9738	5.7208	6.0017	4.7370	2.3580	0.9667
H10	2.1440	1.0823	2.1593	3.4020	3.8723	3.3996	2.6384	2.5073	3.9738		2.4883	4.2983	4.9548	4.2845	4.4376
H11	3.3888	2.1434	1.0824	2.1504	3.3947	3.8739	4.6004	4.8762	5.7208	2.4883		2.4772	4.2889	4.9549	6.4315
H12	3.8635	3.3937	2.1510	1.0831	2.1501	3.3947	5.3336	6.0910	6.0017	4.2983	2.4772		2.4761	4.2938	6.9097
H13	3.3895	3.8726	3.3949	2.1499	1.0825	2.1442	4.6440	5.7423	4.7370	4.9548	4.2889	2.4761		2.4813	5.7035
H14	2.1497	3.4020	3.8725	3.3989	2.1551	1.0811	2.7210	3.9400	2.3580	4.2845	4.9549	4.2938	2.4813		3.3057
H15	3.1428	4.2952	5.5256	5.8410	5.0558	3.6666	1.8459	2.2626	0.9667	4.4376	6.4315	6.9097	5.7035	3.3057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.561	C1	C2	H10	119.173
C1	C6	C5	119.440	C1	C6	H14	119.719
C1	C7	O8	124.675	C1	C7	O9	111.901
C2	C1	C6	120.488	C2	C1	C7	117.989
C2	C3	C4	120.235	C2	C3	H11	119.754
C3	C2	H10	121.266	C3	C4	C5	119.994
C3	C4	H12	120.018	C4	C3	H11	120.011
C4	C5	C6	120.283	C4	C5	H13	120.014
C5	C4	H12	119.989	C5	C6	H14	120.841
C6	C1	C7	121.523	C6	C5	H13	119.703
C7	O9	H15	103.610	O8	C7	O9	123.424

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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