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	hartrees
Energy at 0K	-285.764508
Energy at 298.15K	-285.772977
Nuclear repulsion energy	273.516656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3432	18.53
2	A'	3354	3037	19.13
3	A'	3329	3014	8.09
4	A'	3311	2998	17.42
5	A'	1808	1637	138.03
6	A'	1785	1616	17.56
7	A'	1656	1500	68.26
8	A'	1383	1252	55.96
9	A'	1286	1165	8.99
10	A'	1121	1015	1.67
11	A'	1094	991	0.85
12	A'	1076	975	0.94
13	A'	991	897	17.46
14	A'	886	803	14.38
15	A'	851	771	81.88
16	A'	778	704	12.21
17	A'	710	643	260.92
18	A'	571	517	1.13
19	A'	557	504	49.08
20	A'	247	224	5.22
21	A"	3889	3521	15.27
22	A"	3335	3020	51.68
23	A"	3313	3000	2.29
24	A"	1773	1606	10.34
25	A"	1622	1469	4.97
26	A"	1480	1340	0.00
27	A"	1338	1211	4.71
28	A"	1244	1126	1.72
29	A"	1179	1067	16.68
30	A"	1137	1029	1.13
31	A"	1073	972	0.00
32	A"	928	840	0.04
33	A"	677	613	0.24
34	A"	457	413	0.22
35	A"	410	371	0.30
36	A"	270	244	22.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.928	0.000
C2	0.006	0.219	1.196
C3	0.006	-1.161	1.190
C4	0.005	-1.866	0.000
C5	0.006	-1.161	-1.190
C6	0.006	0.219	-1.196
N7	0.056	2.323	0.000
H8	0.011	0.754	2.130
H9	0.005	-1.690	2.127
H10	0.005	-2.941	0.000
H11	0.005	-1.690	-2.127
H12	0.011	0.754	-2.130
H13	-0.320	2.744	-0.819
H14	-0.320	2.744	0.819

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3899	2.4042	2.7938	2.4042	1.3899	1.3962	2.1371	3.3730	3.8683	3.3730	2.1371	2.0192	2.0192
C2	1.3899		1.3807	2.4038	2.7564	2.3916	2.4204	1.0766	2.1243	3.3785	3.8324	3.3686	3.2469	2.5737
C3	2.4042	1.3807		1.3828	2.3797	2.7564	3.6823	2.1339	1.0761	2.1404	3.3589	3.8329	4.4042	3.9367
C4	2.7938	2.4038	1.3828		1.3828	2.4038	4.1893	3.3768	2.1344	1.0745	2.1344	3.3768	4.6939	4.6939
C5	2.4042	2.7564	2.3797	1.3828		1.3807	3.6823	3.8329	3.3589	2.1404	1.0761	2.1339	3.9367	4.4042
C6	1.3899	2.3916	2.7564	2.4038	1.3807		2.4204	3.3686	3.8324	3.3785	2.1243	1.0766	2.5737	3.2469
N7	1.3962	2.4204	3.6823	4.1893	3.6823	2.4204		2.6457	4.5422	5.2638	4.5422	2.6457	0.9951	0.9951
H8	2.1371	1.0766	2.1339	3.3768	3.8329	3.3686	2.6457		2.4443	4.2648	4.9090	4.2600	3.5732	2.4057
H9	3.3730	2.1243	1.0761	2.1344	3.3589	3.8324	4.5422	2.4443		2.4675	4.2543	4.9090	5.3339	4.6346
H10	3.8683	3.3785	2.1404	1.0745	2.1404	3.3785	5.2638	4.2648	2.4675		2.4675	4.2648	5.7528	5.7528
H11	3.3730	3.8324	3.3589	2.1344	1.0761	2.1243	4.5422	4.9090	4.2543	2.4675		2.4443	4.6346	5.3339
H12	2.1371	3.3686	3.8329	3.3768	2.1339	1.0766	2.6457	4.2600	4.9090	4.2648	2.4443		2.4057	3.5732
H13	2.0192	3.2469	4.4042	4.6939	3.9367	2.5737	0.9951	3.5732	5.3339	5.7528	4.6346	2.4057		1.6386
H14	2.0192	2.5737	3.9367	4.6939	4.4042	3.2469	0.9951	2.4057	4.6346	5.7528	5.3339	3.5732	1.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.397	C1	C2	H8	119.554
C1	C6	C5	120.397	C1	C6	H12	119.554
C1	N7	H13	114.162	C1	N7	H14	114.162
C2	C1	C6	118.710	C2	C1	N7	120.622
C2	C3	C4	120.883	C2	C3	H9	119.173
C3	C2	H8	120.048	C3	C4	C5	118.731
C3	C4	H10	120.635	C4	C3	H9	119.945
C4	C5	C6	120.883	C4	C5	H11	119.945
C5	C4	H10	120.635	C5	C6	H12	120.048
C6	C1	N7	120.622	C6	C5	H11	119.173
H13	N7	H14	110.835

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HF/6-31G(2df,p)

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	0.323
2	C	-0.232
3	C	-0.117
4	C	-0.193
5	C	-0.117
6	C	-0.232
7	N	-0.683
8	H	0.133
9	H	0.143
10	H	0.138
11	H	0.143
12	H	0.133
13	H	0.281
14	H	0.281

	x	y	z	Total
	-1.121	0.908	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	4.494	-0.132	0.000
y	-0.132	12.682	0.000
z	0.000	0.000	11.030

<r²>	189.361
(<r²>)^1/2	13.761

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)