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	hartrees
Energy at 0K	-287.273129
Energy at 298.15K	-287.281110
HF Energy	-286.967045
Nuclear repulsion energy	271.082337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3383	10.84
2	A'	3238	3074	17.63
3	A'	3215	3052	2.68
4	A'	3198	3035	17.65
5	A'	1712	1625	96.63
6	A'	1679	1594	40.82
7	A'	1561	1482	55.32
8	A'	1325	1257	48.92
9	A'	1222	1160	6.31
10	A'	1063	1009	2.01
11	A'	1018	967	0.45
12	A'	942	894	0.15
13	A'	858	814	9.49
14	A'	839	797	2.89
15	A'	751	713	135.90
16	A'	684	650	163.86
17	A'	653	619	128.55
18	A'	538	511	2.38
19	A'	503	478	34.96
20	A'	224	212	5.05
21	A"	3665	3479	8.08
22	A"	3221	3058	40.24
23	A"	3199	3036	5.66
24	A"	1659	1575	3.59
25	A"	1528	1450	2.66
26	A"	1395	1324	8.02
27	A"	1386	1316	0.24
28	A"	1201	1140	1.59
29	A"	1163	1104	2.54
30	A"	1090	1034	2.97
31	A"	929	882	0.00
32	A"	821	780	0.15
33	A"	638	605	0.25
34	A"	413	392	0.41
35	A"	383	364	0.23
36	A"	274	260	25.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.938	0.000
C2	0.005	0.222	1.209
C3	0.005	-1.172	1.204
C4	0.003	-1.882	0.000
C5	0.005	-1.172	-1.204
C6	0.005	0.222	-1.209
N7	0.063	2.339	0.000
H8	0.012	0.763	2.152
H9	0.004	-1.706	2.150
H10	0.002	-2.967	0.000
H11	0.004	-1.706	-2.150
H12	0.012	0.763	-2.152
H13	-0.311	2.773	-0.834
H14	-0.311	2.773	0.834

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4048	2.4294	2.8203	2.4294	1.4048	1.4024	2.1588	3.4077	3.9054	3.4077	2.1588	2.0402	2.0402
C2	1.4048		1.3944	2.4268	2.7864	2.4175	2.4384	1.0873	2.1454	3.4108	3.8728	3.4038	3.2836	2.5979
C3	2.4294	1.3944		1.3974	2.4072	2.7864	3.7124	2.1555	1.0864	2.1612	3.3958	3.8737	4.4520	3.9755
C4	2.8203	2.4268	1.3974		1.3974	2.4268	4.2217	3.4102	2.1573	1.0851	2.1573	3.4102	4.7402	4.7402
C5	2.4294	2.7864	2.4072	1.3974		1.3944	3.7124	3.8737	3.3958	2.1612	1.0864	2.1555	3.9755	4.4520
C6	1.4048	2.4175	2.7864	2.4268	1.3944		2.4384	3.4038	3.8728	3.4108	2.1454	1.0873	2.5979	3.2836
N7	1.4024	2.4384	3.7124	4.2217	3.7124	2.4384		2.6674	4.5811	5.3068	4.5811	2.6674	1.0122	1.0122
H8	2.1588	1.0873	2.1555	3.4102	3.8737	3.4038	2.6674		2.4692	4.3068	4.9601	4.3035	3.6139	2.4250
H9	3.4077	2.1454	1.0864	2.1573	3.3958	3.8728	4.5811	2.4692		2.4929	4.3001	4.9601	5.3914	4.6790
H10	3.9054	3.4108	2.1612	1.0851	2.1612	3.4108	5.3068	4.3068	2.4929		2.4929	4.3068	5.8094	5.8094
H11	3.4077	3.8728	3.3958	2.1573	1.0864	2.1454	4.5811	4.9601	4.3001	2.4929		2.4692	4.6790	5.3914
H12	2.1588	3.4038	3.8737	3.4102	2.1555	1.0873	2.6674	4.3035	4.9601	4.3068	2.4692		2.4250	3.6139
H13	2.0402	3.2836	4.4520	4.7402	3.9755	2.5979	1.0122	3.6139	5.3914	5.8094	4.6790	2.4250		1.6683
H14	2.0402	2.5979	3.9755	4.7402	4.4520	3.2836	1.0122	2.4250	4.6790	5.8094	5.3914	3.6139	1.6683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.425	C1	C2	H8	119.507
C1	C6	C5	120.425	C1	C6	H12	119.507
C1	N7	H13	114.362	C1	N7	H14	114.362
C2	C1	C6	118.728	C2	C1	N7	120.598
C2	C3	C4	120.745	C2	C3	H9	119.195
C3	C2	H8	120.067	C3	C4	C5	118.932
C3	C4	H10	120.534	C4	C3	H9	120.060
C4	C5	C6	120.745	C4	C5	H11	120.060
C5	C4	H10	120.534	C5	C6	H12	120.067
C6	C1	N7	120.598	C6	C5	H11	119.195
H13	N7	H14	110.994

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B2PLYP/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	0.296
2	C	-0.204
3	C	-0.156
4	C	-0.177
5	C	-0.156
6	C	-0.204
7	N	-0.829
8	H	0.148
9	H	0.157
10	H	0.152
11	H	0.157
12	H	0.148
13	H	0.334
14	H	0.334

	x	y	z
x	3.611	-0.124	0.000
y	-0.124	13.343	0.000
z	0.000	0.000	11.193

<r²>	192.128
(<r²>)^1/2	13.861

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)