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	hartrees
Energy at 0K	-287.622698
Energy at 298.15K	-287.630754
Nuclear repulsion energy	270.481954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3425	11.31
2	A'	3201	3105	14.88
3	A'	3177	3082	3.98
4	A'	3160	3065	18.91
5	A'	1667	1617	127.10
6	A'	1635	1586	19.34
7	A'	1531	1485	58.82
8	A'	1312	1273	48.91
9	A'	1189	1153	7.48
10	A'	1049	1018	2.81
11	A'	1006	976	0.58
12	A'	989	960	0.13
13	A'	885	859	7.18
14	A'	834	809	2.33
15	A'	766	743	55.79
16	A'	706	685	15.39
17	A'	611	593	262.64
18	A'	535	519	3.45
19	A'	509	493	58.65
20	A'	223	216	4.95
21	A"	3630	3521	9.44
22	A"	3183	3088	39.36
23	A"	3161	3066	4.52
24	A"	1637	1587	4.54
25	A"	1497	1453	1.56
26	A"	1370	1329	10.16
27	A"	1350	1309	0.02
28	A"	1167	1132	1.67
29	A"	1134	1100	3.27
30	A"	1069	1037	3.50
31	A"	967	938	0.00
32	A"	827	802	0.07
33	A"	632	613	0.30
34	A"	418	406	0.22
35	A"	383	371	0.33
36	A"	286	278	18.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.943	0.000
C2	0.003	0.222	1.210
C3	0.003	-1.173	1.204
C4	0.003	-1.885	0.000
C5	0.003	-1.173	-1.204
C6	0.003	0.222	-1.210
N7	0.069	2.340	0.000
H8	0.006	0.766	2.159
H9	0.001	-1.710	2.156
H10	0.002	-2.976	0.000
H11	0.001	-1.710	-2.156
H12	0.006	0.766	-2.159
H13	-0.308	2.777	-0.836
H14	-0.308	2.777	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4082	2.4347	2.8276	2.4347	1.4082	1.3985	2.1660	3.4186	3.9192	3.4186	2.1660	2.0398	2.0398
C2	1.4082		1.3951	2.4292	2.7879	2.4193	2.4400	1.0938	2.1513	3.4193	3.8808	3.4120	3.2880	2.6012
C3	2.4347	1.3951		1.3986	2.4081	2.7879	3.7143	2.1612	1.0930	2.1681	3.4028	3.8817	4.4569	3.9797
C4	2.8276	2.4292	1.3986		1.3986	2.4292	4.2251	3.4183	2.1632	1.0916	2.1632	3.4183	4.7465	4.7465
C5	2.4347	2.7879	2.4081	1.3986		1.3951	3.7143	3.8817	3.4028	2.1681	1.0930	2.1612	3.9797	4.4569
C6	1.4082	2.4193	2.7879	2.4292	1.3951		2.4400	3.4120	3.8808	3.4193	2.1513	1.0938	2.6012	3.2880
N7	1.3985	2.4400	3.7143	4.2251	3.7143	2.4400		2.6724	4.5886	5.3166	4.5886	2.6724	1.0160	1.0160
H8	2.1660	1.0938	2.1612	3.4183	3.8817	3.4120	2.6724		2.4757	4.3200	4.9746	4.3174	3.6211	2.4278
H9	3.4186	2.1513	1.0930	2.1632	3.4028	3.8808	4.5886	2.4757		2.5005	4.3123	4.9746	5.4021	4.6875
H10	3.9192	3.4193	2.1681	1.0916	2.1681	3.4193	5.3166	4.3200	2.5005		2.5005	4.3200	5.8222	5.8222
H11	3.4186	3.8808	3.4028	2.1632	1.0930	2.1513	4.5886	4.9746	4.3123	2.5005		2.4757	4.6875	5.4021
H12	2.1660	3.4120	3.8817	3.4183	2.1612	1.0938	2.6724	4.3174	4.9746	4.3200	2.4757		2.4278	3.6211
H13	2.0398	3.2880	4.4569	4.7465	3.9797	2.6012	1.0160	3.6211	5.4021	5.8222	4.6875	2.4278		1.6718
H14	2.0398	2.6012	3.9797	4.7465	4.4569	3.2880	1.0160	2.4278	4.6875	5.8222	5.4021	3.6211	1.6718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.567	C1	C2	H8	119.389
C1	C6	C5	120.567	C1	C6	H12	119.389
C1	N7	H13	114.368	C1	N7	H14	114.368
C2	C1	C6	118.407	C2	C1	N7	120.761
C2	C3	C4	120.809	C2	C3	H9	119.182
C3	C2	H8	120.044	C3	C4	C5	118.841
C3	C4	H10	120.580	C4	C3	H9	120.009
C4	C5	C6	120.809	C4	C5	H11	120.009
C5	C4	H10	120.580	C5	C6	H12	120.044
C6	C1	N7	120.761	C6	C5	H11	119.182
H13	N7	H14	110.719

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/cc-pVDZ

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	-0.028
2	C	0.034
3	C	0.043
4	C	0.018
5	C	0.043
6	C	0.034
7	N	-0.112
8	H	-0.046
9	H	-0.034
10	H	-0.040
11	H	-0.034
12	H	-0.046
13	H	0.084
14	H	0.084

	x	y	z	Total
	-1.013	1.450	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	4.197	-0.140	0.000
y	-0.140	14.162	0.000
z	0.000	0.000	11.888

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)