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	hartrees
Energy at 0K	-287.252815
Energy at 298.15K	-287.260687
Nuclear repulsion energy	270.267220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3448	10.59
2	A'	3137	3105	12.90
3	A'	3113	3081	2.36
4	A'	3095	3063	17.85
5	A'	1618	1601	125.95
6	A'	1597	1581	8.38
7	A'	1491	1476	53.11
8	A'	1287	1274	38.53
9	A'	1165	1153	6.83
10	A'	1026	1016	2.15
11	A'	977	967	0.38
12	A'	930	920	0.27
13	A'	845	836	9.23
14	A'	813	805	1.21
15	A'	742	734	51.98
16	A'	686	679	13.47
17	A'	596	590	270.61
18	A'	517	511	2.79
19	A'	491	486	50.75
20	A'	215	213	4.43
21	A"	3586	3550	9.90
22	A"	3118	3086	34.43
23	A"	3096	3064	4.32
24	A"	1584	1568	3.56
25	A"	1456	1441	1.81
26	A"	1364	1350	7.43
27	A"	1308	1294	0.01
28	A"	1142	1130	0.81
29	A"	1108	1096	3.07
30	A"	1041	1031	2.87
31	A"	900	891	0.00
32	A"	801	793	0.09
33	A"	609	603	0.27
34	A"	400	396	0.23
35	A"	371	367	0.01
36	A"	307	304	17.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.943	0.000
C2	0.002	0.222	1.211
C3	0.002	-1.174	1.206
C4	0.002	-1.886	0.000
C5	0.002	-1.174	-1.206
C6	0.002	0.222	-1.211
N7	0.072	2.340	0.000
H8	0.004	0.769	2.160
H9	-0.001	-1.711	2.159
H10	0.000	-2.978	0.000
H11	-0.001	-1.711	-2.159
H12	0.004	0.769	-2.160
H13	-0.300	2.779	-0.839
H14	-0.300	2.779	0.839

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4096	2.4364	2.8292	2.4364	1.4096	1.3985	2.1671	3.4210	3.9214	3.4210	2.1671	2.0412	2.0412
C2	1.4096		1.3962	2.4314	2.7912	2.4226	2.4407	1.0948	2.1526	3.4219	3.8849	3.4153	3.2912	2.6013
C3	2.4364	1.3962		1.4002	2.4113	2.7912	3.7157	2.1643	1.0937	2.1699	3.4068	3.8860	4.4607	3.9814
C4	2.8292	2.4314	1.4002		1.4002	2.4314	4.2266	3.4223	2.1658	1.0922	2.1658	3.4223	4.7495	4.7495
C5	2.4364	2.7912	2.4113	1.4002		1.3962	3.7157	3.8860	3.4068	2.1699	1.0937	2.1643	3.9814	4.4607
C6	1.4096	2.4226	2.7912	2.4314	1.3962		2.4407	3.4153	3.8849	3.4219	2.1526	1.0948	2.6013	3.2912
N7	1.3985	2.4407	3.7157	4.2266	3.7157	2.4407		2.6721	4.5906	5.3186	4.5906	2.6721	1.0173	1.0173
H8	2.1671	1.0948	2.1643	3.4223	3.8860	3.4153	2.6721		2.4792	4.3247	4.9797	4.3201	3.6235	2.4247
H9	3.4210	2.1526	1.0937	2.1658	3.4068	3.8849	4.5906	2.4792		2.5033	4.3173	4.9797	5.4067	4.6891
H10	3.9214	3.4219	2.1699	1.0922	2.1699	3.4219	5.3186	4.3247	2.5033		2.5033	4.3247	5.8257	5.8257
H11	3.4210	3.8849	3.4068	2.1658	1.0937	2.1526	4.5906	4.9797	4.3173	2.5033		2.4792	4.6891	5.4067
H12	2.1671	3.4153	3.8860	3.4223	2.1643	1.0948	2.6721	4.3201	4.9797	4.3247	2.4792		2.4247	3.6235
H13	2.0412	3.2912	4.4607	4.7495	3.9814	2.6013	1.0173	3.6235	5.4067	5.8257	4.6891	2.4247		1.6782
H14	2.0412	2.6013	3.9814	4.7495	4.4607	3.2912	1.0173	2.4247	4.6891	5.8257	5.4067	3.6235	1.6782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.529	C1	C2	H8	119.307
C1	C6	C5	120.529	C1	C6	H12	119.307
C1	N7	H13	114.407	C1	N7	H14	114.407
C2	C1	C6	118.477	C2	C1	N7	120.725
C2	C3	C4	120.796	C2	C3	H9	119.154
C3	C2	H8	120.164	C3	C4	C5	118.872
C3	C4	H10	120.564	C4	C3	H9	120.050
C4	C5	C6	120.796	C4	C5	H11	120.050
C5	C4	H10	120.564	C5	C6	H12	120.164
C6	C1	N7	120.725	C6	C5	H11	119.154
H13	N7	H14	111.148

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/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	0.355
2	C	-0.190
3	C	-0.088
4	C	-0.145
5	C	-0.088
6	C	-0.190
7	N	-0.598
8	H	0.083
9	H	0.095
10	H	0.092
11	H	0.095
12	H	0.083
13	H	0.248
14	H	0.248

	x	y	z	Total
	-0.990	1.449	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	4.574	-0.109	0.000
y	-0.109	14.422	0.000
z	0.000	0.000	11.860

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

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

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)