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	hartrees
Energy at 0K	-284.143515
Energy at 298.15K	-284.151930
Nuclear repulsion energy	273.439019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3795	3426	54.24
2	A₁	3385	3055	12.00
3	A₁	3360	3033	9.95
4	A₁	3342	3017	13.71
5	A₁	1824	1646	106.68
6	A₁	1774	1601	119.53
7	A₁	1671	1509	94.82
8	A₁	1400	1264	110.87
9	A₁	1332	1202	19.34
10	A₁	1131	1021	0.00
11	A₁	1101	994	10.91
12	A₁	893	806	13.32
13	A₁	596	538	0.48
14	A₂	1145	1034	0.00
15	A₂	965	871	0.00
16	A₂	476	430	0.00
17	A₂	359	324	0.00
18	B₁	1175	1060	5.78
19	B₁	1049	947	40.14
20	B₁	891	805	109.64
21	B₁	805	726	40.86
22	B₁	593	535	3.45
23	B₁	322	290	382.27
24	B₁	249	224	51.77
25	B₂	3917	3535	35.70
26	B₂	3364	3037	41.94
27	B₂	3345	3019	0.64
28	B₂	1746	1576	15.80
29	B₂	1641	1481	2.23
30	B₂	1530	1381	0.45
31	B₂	1361	1229	3.16
32	B₂	1267	1144	17.71
33	B₂	1221	1102	16.89
34	B₂	1107	999	2.05
35	B₂	712	642	0.29
36	B₂	416	375	2.58

Atom	y (Å)	z (Å)
C1	0.000	0.934
C2	1.197	0.216
C3	1.190	-1.164
C4	0.000	-1.871
C5	-1.190	-1.164
C6	-1.197	0.216
N7	0.000	2.310
H8	2.129	0.747
H9	2.125	-1.690
H10	0.000	-2.942
H11	-2.125	-1.690
H12	-2.129	0.747
H13	-0.853	2.822
H14	0.853	2.822

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3953	2.4121	2.8045	2.4121	1.3953	1.3764	2.1368	3.3767	3.8756	3.3767	2.1368	2.0716	2.0716
C2	1.3953		1.3804	2.4056	2.7573	2.3932	2.4118	1.0727	2.1206	3.3771	3.8299	3.3673	3.3150	2.6280
C3	2.4121	1.3804		1.3842	2.3805	2.7573	3.6726	2.1293	1.0727	2.1394	3.3568	3.8299	4.4790	4.0000
C4	2.8045	2.4056	1.3842		1.3842	2.4056	4.1809	3.3741	2.1326	1.0711	2.1326	3.3741	4.7692	4.7692
C5	2.4121	2.7573	2.3805	1.3842		1.3804	3.6726	3.8299	3.3568	2.1394	1.0727	2.1293	4.0000	4.4790
C6	1.3953	2.3932	2.7573	2.4056	1.3804		2.4118	3.3673	3.8299	3.3771	2.1206	1.0727	2.6280	3.3150
N7	1.3764	2.4118	3.6726	4.1809	3.6726	2.4118		2.6408	4.5299	5.2521	4.5299	2.6408	0.9946	0.9946
H8	2.1368	1.0727	2.1293	3.3741	3.8299	3.3673	2.6408		2.4376	4.2591	4.9026	4.2572	3.6322	2.4352
H9	3.3767	2.1206	1.0727	2.1326	3.3568	3.8299	4.5299	2.4376		2.4661	4.2500	4.9026	5.4062	4.6878
H10	3.8756	3.3771	2.1394	1.0711	2.1394	3.3771	5.2521	4.2591	2.4661		2.4661	4.2591	5.8262	5.8262
H11	3.3767	3.8299	3.3568	2.1326	1.0727	2.1206	4.5299	4.9026	4.2500	2.4661		2.4376	4.6878	5.4062
H12	2.1368	3.3673	3.8299	3.3741	2.1293	1.0727	2.6408	4.2572	4.9026	4.2591	2.4376		2.4352	3.6322
H13	2.0716	3.3150	4.4790	4.7692	4.0000	2.6280	0.9946	3.6322	5.4062	5.8262	4.6878	2.4352		1.7061
H14	2.0716	2.6280	4.0000	4.7692	4.4790	3.3150	0.9946	2.4352	4.6878	5.8262	5.4062	3.6322	1.7061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.689	C1	C2	H8	119.375
C1	C6	C5	120.689	C1	C6	H12	119.375
C1	N7	H13	120.942	C1	N7	H14	120.942
C2	C1	C6	118.098	C2	C1	N7	120.951
C2	C3	C4	120.957	C2	C3	H9	119.117
C3	C2	H8	119.936	C3	C4	C5	118.610
C3	C4	H10	120.695	C4	C3	H9	119.926
C4	C5	C6	120.957	C4	C5	H11	119.926
C5	C4	H10	120.695	C5	C6	H12	119.936
C6	C1	N7	120.951	C6	C5	H11	119.117
H13	N7	H14	118.116

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HF/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	0.390
2	C	-0.269
3	C	-0.211
4	C	-0.278
5	C	-0.211
6	C	-0.269
7	N	-0.984
8	H	0.224
9	H	0.236
10	H	0.229
11	H	0.236
12	H	0.224
13	H	0.341
14	H	0.341

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)