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	hartrees
Energy at 0K	-419.472209
Energy at 298.15K	-419.479586
Nuclear repulsion energy	408.042976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4044	4044	132.26
2	A'	3355	3355	2.30
3	A'	3350	3350	3.85
4	A'	3333	3333	14.28
5	A'	3323	3323	11.32
6	A'	3308	3308	0.44
7	A'	1954	1954	404.50
8	A'	1760	1760	18.08
9	A'	1738	1738	4.69
10	A'	1615	1615	5.15
11	A'	1563	1563	24.97
12	A'	1475	1475	162.78
13	A'	1413	1413	5.98
14	A'	1346	1346	8.78
15	A'	1298	1298	245.56
16	A'	1255	1255	33.32
17	A'	1220	1220	1.62
18	A'	1193	1193	58.45
19	A'	1152	1152	17.55
20	A'	1098	1098	7.07
21	A'	1061	1061	0.44
22	A'	821	821	19.85
23	A'	677	677	58.90
24	A'	656	656	0.11
25	A'	524	524	4.77
26	A'	402	402	5.44
27	A'	229	229	1.46
28	A"	1053	1053	0.03
29	A"	1040	1040	0.06
30	A"	1007	1007	0.71
31	A"	923	923	0.02
32	A"	866	866	2.68
33	A"	775	775	157.99
34	A"	669	669	1.02
35	A"	595	595	77.20
36	A"	450	450	12.00
37	A"	430	430	0.76
38	A"	168	168	0.91
39	A"	66	66	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.218
C2	1.270	-0.346
C3	1.413	-1.722
C4	0.288	-2.535
C5	-0.979	-1.973
C6	-1.126	-0.596
C7	-0.101	1.700
O8	0.831	2.442
O9	-1.361	2.140
H10	2.128	0.302
H11	2.396	-2.160
H12	0.400	-3.607
H13	-1.850	-2.605
H14	-2.105	-0.152
H15	-1.319	3.091

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3897	2.4003	2.7687	2.3997	1.3895	1.4855	2.3738	2.3551	2.1292	3.3764	3.8458	3.3754	2.1373	3.1613
C2	1.3897		1.3831	2.3988	2.7750	2.4088	2.4636	2.8224	3.6201	1.0754	2.1352	3.3742	3.8516	3.3804	4.3035
C3	2.4003	1.3831		1.3877	2.4048	2.7778	3.7425	4.2043	4.7554	2.1468	1.0765	2.1394	3.3804	3.8525	5.5347
C4	2.7687	2.3988	1.3877		1.3865	2.4008	4.2535	5.0065	4.9580	3.3814	2.1409	1.0771	2.1398	3.3778	5.8516
C5	2.3997	2.7750	2.4048	1.3865		1.3850	3.7764	4.7711	4.1307	3.8502	3.3802	2.1380	1.0766	2.1411	5.0752
C6	1.3895	2.4088	2.7778	2.4008	1.3850		2.5142	3.6134	2.7459	3.3753	3.8543	3.3758	2.1357	1.0747	3.6917
C7	1.4855	2.4636	3.7425	4.2535	3.7764	2.5142		1.1914	1.3344	2.6311	4.5981	5.3306	4.6468	2.7286	1.8487
O8	2.3738	2.8224	4.2043	5.0065	4.7711	3.6134	1.1914		2.2131	2.5016	4.8608	6.0637	5.7147	3.9177	2.2466
O9	2.3551	3.6201	4.7554	4.9580	4.1307	2.7459	1.3344	2.2131		3.9433	5.7108	6.0107	4.7702	2.4097	0.9518
H10	2.1292	1.0754	2.1468	3.3814	3.8502	3.3753	2.6311	2.5016	3.9433		2.4771	4.2735	4.9268	4.2568	4.4339
H11	3.3764	2.1352	1.0765	2.1409	3.3802	3.8543	4.5981	4.8608	5.7108	2.4771		2.4650	4.2697	4.9290	6.4330
H12	3.8458	3.3742	2.1394	1.0771	2.1380	3.3758	5.3306	6.0637	6.0107	4.2735	2.4650		2.4633	4.2675	6.9149
H13	3.3754	3.8516	3.3804	2.1398	1.0766	2.1357	4.6468	5.7147	4.7702	4.9268	4.2697	2.4633		2.4662	5.7206
H14	2.1373	3.3804	3.8525	3.3778	2.1411	1.0747	2.7286	3.9177	2.4097	4.2568	4.9290	4.2675	2.4662		3.3367
H15	3.1613	4.3035	5.5347	5.8516	5.0752	3.6917	1.8487	2.2466	0.9518	4.4339	6.4330	6.9149	5.7206	3.3367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.918	C1	C2	H10	118.929
C1	C6	C5	119.746	C1	C6	H14	119.758
C1	C7	O8	124.569	C1	C7	O9	113.160
C2	C1	C6	120.168	C2	C1	C7	117.889
C2	C3	C4	119.931	C2	C3	H11	119.958
C3	C2	H10	121.153	C3	C4	C5	120.189
C3	C4	H12	119.921	C4	C3	H11	120.111
C4	C5	C6	120.048	C4	C5	H13	120.106
C5	C4	H12	119.890	C5	C6	H14	120.496
C6	C1	C7	121.943	C6	C5	H13	119.846
C7	O9	H15	106.735	O8	C7	O9	122.271

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

using model chemistry: CISD/6-311G**

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: CISD/6-311G**

States and conformations

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