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	hartrees
Energy at 0K	-286.097549
Energy at 298.15K	-286.105428
Nuclear repulsion energy	273.193430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3467	33.05
2	A'	3129	3099	5.32
3	A'	3105	3075	0.54
4	A'	3085	3055	15.03
5	A'	1652	1636	142.16
6	A'	1571	1556	93.93
7	A'	1507	1492	48.40
8	A'	1316	1303	27.50
9	A'	1152	1141	8.27
10	A'	1038	1028	4.28
11	A'	993	983	1.04
12	A'	946	937	0.05
13	A'	853	844	7.60
14	A'	832	824	3.74
15	A'	742	735	37.48
16	A'	687	681	41.97
17	A'	526	521	0.96
18	A'	507	502	26.14
19	A'	453	448	280.94
20	A'	213	211	5.58
21	A"	3610	3575	23.92
22	A"	3110	3080	15.86
23	A"	3086	3056	3.49
24	A"	1617	1601	5.00
25	A"	1470	1456	0.73
26	A"	1406	1393	10.25
27	A"	1305	1293	0.01
28	A"	1131	1120	0.79
29	A"	1094	1083	7.51
30	A"	1028	1018	2.19
31	A"	926	917	0.00
32	A"	790	782	0.06
33	A"	618	612	0.40
34	A"	407	403	0.20
35	A"	373	369	0.11
36	A"	333	330	13.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.935	0.000
C2	0.002	0.220	1.197
C3	0.002	-1.160	1.192
C4	0.003	-1.865	0.000
C5	0.002	-1.160	-1.192
C6	0.002	0.220	-1.197
N7	0.053	2.304	0.000
H8	0.005	0.767	2.144
H9	0.000	-1.697	2.143
H10	0.002	-2.955	0.000
H11	0.000	-1.697	-2.143
H12	0.005	0.767	-2.144
H13	-0.239	2.773	-0.852
H14	-0.239	2.773	0.852

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3943	2.4097	2.7992	2.4097	1.3943	1.3705	2.1509	3.3934	3.8898	3.3934	2.1509	2.0403	2.0403
C2	1.3943		1.3797	2.4038	2.7586	2.3943	2.4043	1.0939	2.1370	3.3932	3.8508	3.3860	3.2822	2.5875
C3	2.4097	1.3797		1.3844	2.3833	2.7586	3.6637	2.1494	1.0922	2.1548	3.3775	3.8524	4.4383	3.9547
C4	2.7992	2.4038	1.3844		1.3844	2.4038	4.1692	3.3946	2.1495	1.0906	2.1495	3.3946	4.7212	4.7212
C5	2.4097	2.7586	2.3833	1.3844		1.3797	3.6637	3.8524	3.3775	2.1548	1.0922	2.1494	3.9547	4.4383
C6	1.3943	2.3943	2.7586	2.4038	1.3797		2.4043	3.3860	3.8508	3.3932	2.1370	1.0939	2.5875	3.2822
N7	1.3705	2.4043	3.6637	4.1692	3.6637	2.4043		2.6390	4.5388	5.2597	4.5388	2.6390	1.0148	1.0148
H8	2.1509	1.0939	2.1494	3.3946	3.8524	3.3860	2.6390		2.4633	4.2956	4.9446	4.2888	3.6138	2.3989
H9	3.3934	2.1370	1.0922	2.1495	3.3775	3.8508	4.5388	2.4633		2.4852	4.2859	4.9446	5.3850	4.6582
H10	3.8898	3.3932	2.1548	1.0906	2.1548	3.3932	5.2597	4.2956	2.4852		2.4852	4.2956	5.7959	5.7959
H11	3.3934	3.8508	3.3775	2.1495	1.0922	2.1370	4.5388	4.9446	4.2859	2.4852		2.4633	4.6582	5.3850
H12	2.1509	3.3860	3.8524	3.3946	2.1494	1.0939	2.6390	4.2888	4.9446	4.2956	2.4633		2.3989	3.6138
H13	2.0403	3.2822	4.4383	4.7212	3.9547	2.5875	1.0148	3.6138	5.3850	5.7959	4.6582	2.3989		1.7031
H14	2.0403	2.5875	3.9547	4.7212	4.4383	3.2822	1.0148	2.3989	4.6582	5.7959	5.3850	3.6138	1.7031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.611	C1	C2	H8	119.155
C1	C6	C5	120.611	C1	C6	H12	119.155
C1	N7	H13	116.811	C1	N7	H14	116.811
C2	C1	C6	118.320	C2	C1	N7	120.820
C2	C3	C4	120.830	C2	C3	H9	119.199
C3	C2	H8	120.234	C3	C4	C5	118.796
C3	C4	H10	120.602	C4	C3	H9	119.970
C4	C5	C6	120.830	C4	C5	H11	119.970
C5	C4	H10	120.602	C5	C6	H12	120.234
C6	C1	N7	120.820	C6	C5	H11	119.199
H13	N7	H14	114.100

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: SVWN/cc-pVTZ

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	0.165
2	C	-0.139
3	C	-0.115
4	C	-0.141
5	C	-0.115
6	C	-0.139
7	N	-0.283
8	H	0.082
9	H	0.102
10	H	0.101
11	H	0.102
12	H	0.082
13	H	0.148
14	H	0.148

	x	y	z	Total
	-0.789	1.784	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	5.805	-0.066	0.000
y	-0.066	15.191	0.000
z	0.000	0.000	12.510

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)