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	hartrees
Energy at 0K	-287.601761
Energy at 298.15K	-287.609778
Nuclear repulsion energy	270.942185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3405	9.60
2	A'	3211	3083	19.27
3	A'	3187	3061	4.14
4	A'	3170	3044	20.07
5	A'	1695	1628	106.80
6	A'	1668	1602	37.70
7	A'	1552	1491	54.72
8	A'	1317	1264	55.18
9	A'	1212	1164	7.50
10	A'	1057	1016	1.95
11	A'	1012	972	0.66
12	A'	975	936	0.24
13	A'	879	844	11.32
14	A'	836	802	2.50
15	A'	764	734	77.60
16	A'	705	677	9.03
17	A'	632	607	308.57
18	A'	537	516	3.46
19	A'	509	489	48.52
20	A'	225	216	5.06
21	A"	3644	3499	7.26
22	A"	3193	3066	47.40
23	A"	3171	3045	5.62
24	A"	1647	1582	4.59
25	A"	1520	1459	1.79
26	A"	1378	1323	0.63
27	A"	1369	1314	7.57
28	A"	1190	1143	1.82
29	A"	1151	1105	2.88
30	A"	1080	1037	2.49
31	A"	947	910	0.00
32	A"	827	795	0.12
33	A"	636	611	0.26
34	A"	418	402	0.34
35	A"	383	368	0.17
36	A"	286	275	22.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.939	0.000
C2	0.004	0.221	1.208
C3	0.004	-1.172	1.203
C4	0.003	-1.882	0.000
C5	0.004	-1.172	-1.203
C6	0.004	0.221	-1.208
N7	0.065	2.338	0.000
H8	0.009	0.763	2.152
H9	0.002	-1.706	2.150
H10	0.002	-2.968	0.000
H11	0.002	-1.706	-2.150
H12	0.009	0.763	-2.152
H13	-0.305	2.776	-0.835
H14	-0.305	2.776	0.835

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4053	2.4292	2.8206	2.4292	1.4053	1.4003	2.1589	3.4081	3.9065	3.4081	2.1589	2.0416	2.0416
C2	1.4053		1.3931	2.4254	2.7844	2.4165	2.4379	1.0882	2.1447	3.4102	3.8716	3.4035	3.2858	2.6002
C3	2.4292	1.3931		1.3965	2.4052	2.7844	3.7105	2.1554	1.0873	2.1614	3.3946	3.8726	4.4533	3.9769
C4	2.8206	2.4254	1.3965		1.3965	2.4254	4.2200	3.4098	2.1570	1.0860	2.1570	3.4098	4.7420	4.7420
C5	2.4292	2.7844	2.4052	1.3965		1.3931	3.7105	3.8726	3.3946	2.1614	1.0873	2.1554	3.9769	4.4533
C6	1.4053	2.4165	2.7844	2.4254	1.3931		2.4379	3.4035	3.8716	3.4102	2.1447	1.0882	2.6002	3.2858
N7	1.4003	2.4379	3.7105	4.2200	3.7105	2.4379		2.6669	4.5799	5.3059	4.5799	2.6669	1.0128	1.0128
H8	2.1589	1.0882	2.1554	3.4098	3.8726	3.4035	2.6669		2.4691	4.3071	4.9598	4.3035	3.6152	2.4255
H9	3.4081	2.1447	1.0873	2.1570	3.3946	3.8716	4.5799	2.4691		2.4928	4.2995	4.9598	5.3933	4.6806
H10	3.9065	3.4102	2.1614	1.0860	2.1614	3.4102	5.3059	4.3071	2.4928		2.4928	4.3071	5.8122	5.8122
H11	3.4081	3.8716	3.3946	2.1570	1.0873	2.1447	4.5799	4.9598	4.2995	2.4928		2.4691	4.6806	5.3933
H12	2.1589	3.4035	3.8726	3.4098	2.1554	1.0882	2.6669	4.3035	4.9598	4.3071	2.4691		2.4255	3.6152
H13	2.0416	3.2858	4.4533	4.7420	3.9769	2.6002	1.0128	3.6152	5.3933	5.8122	4.6806	2.4255		1.6699
H14	2.0416	2.6002	3.9769	4.7420	4.4533	3.2858	1.0128	2.4255	4.6806	5.8122	5.3933	3.6152	1.6699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.472	C1	C2	H8	119.416
C1	C6	C5	120.472	C1	C6	H12	119.416
C1	N7	H13	114.612	C1	N7	H14	114.612
C2	C1	C6	118.592	C2	C1	N7	120.674
C2	C3	C4	120.786	C2	C3	H9	119.176
C3	C2	H8	120.111	C3	C4	C5	118.892
C3	C4	H10	120.554	C4	C3	H9	120.037
C4	C5	C6	120.786	C4	C5	H11	120.037
C5	C4	H10	120.554	C5	C6	H12	120.111
C6	C1	N7	120.674	C6	C5	H11	119.176
H13	N7	H14	111.047

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/6-31G*

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	0.307
2	C	-0.173
3	C	-0.135
4	C	-0.139
5	C	-0.135
6	C	-0.173
7	N	-0.786
8	H	0.114
9	H	0.124
10	H	0.120
11	H	0.124
12	H	0.114
13	H	0.318
14	H	0.318

	x	y	z	Total
	-1.166	1.255	0.000	1.713
CHELPG
AIM
ESP

	x	y	z
x	3.629	-0.118	0.000
y	-0.118	13.549	0.000
z	0.000	0.000	11.306

<r²>	192.188
(<r²>)^1/2	13.863

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)