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	hartrees
Energy at 0K	-287.493516
Energy at 298.15K	-287.501547
Nuclear repulsion energy	272.513612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3446	17.08
2	A'	3222	3086	13.25
3	A'	3197	3062	2.65
4	A'	3179	3044	17.72
5	A'	1677	1606	127.61
6	A'	1646	1576	25.13
7	A'	1539	1474	60.98
8	A'	1323	1267	45.41
9	A'	1196	1145	7.48
10	A'	1057	1012	2.08
11	A'	1002	959	0.23
12	A'	978	937	0.37
13	A'	889	852	9.51
14	A'	834	799	2.34
15	A'	773	740	55.08
16	A'	711	681	13.74
17	A'	603	577	261.78
18	A'	525	503	0.87
19	A'	506	485	63.88
20	A'	223	213	4.66
21	A"	3704	3547	13.64
22	A"	3202	3066	35.01
23	A"	3180	3046	3.85
24	A"	1649	1579	4.55
25	A"	1503	1440	2.35
26	A"	1377	1319	8.80
27	A"	1349	1292	0.01
28	A"	1172	1122	1.11
29	A"	1135	1087	3.84
30	A"	1069	1024	2.33
31	A"	950	910	0.00
32	A"	837	802	0.08
33	A"	618	592	0.25
34	A"	413	395	0.23
35	A"	373	358	0.00
36	A"	303	290	17.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.935	0.000
C2	0.003	0.220	1.200
C3	0.003	-1.165	1.195
C4	0.003	-1.872	0.000
C5	0.003	-1.165	-1.195
C6	0.003	0.220	-1.200
N7	0.064	2.323	0.000
H8	0.006	0.761	2.141
H9	0.001	-1.697	2.140
H10	0.002	-2.954	0.000
H11	0.001	-1.697	-2.140
H12	0.006	0.761	-2.141
H13	-0.297	2.760	-0.832
H14	-0.297	2.760	0.832

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3969	2.4160	2.8066	2.4160	1.3969	1.3894	2.1480	3.3918	3.8893	3.3918	2.1480	2.0287	2.0287
C2	1.3969		1.3850	2.4116	2.7667	2.4004	2.4221	1.0853	2.1346	3.3938	3.8509	3.3846	3.2672	2.5842
C3	2.4160	1.3850		1.3882	2.3897	2.7667	3.6875	2.1460	1.0843	2.1517	3.3769	3.8519	4.4281	3.9534
C4	2.8066	2.4116	1.3882		1.3882	2.4116	4.1951	3.3935	2.1471	1.0828	2.1471	3.3935	4.7157	4.7157
C5	2.4160	2.7667	2.3897	1.3882		1.3850	3.6875	3.8519	3.3769	2.1517	1.0843	2.1460	3.9534	4.4281
C6	1.3969	2.4004	2.7667	2.4116	1.3850		2.4221	3.3846	3.8509	3.3938	2.1346	1.0853	2.5842	3.2672
N7	1.3894	2.4221	3.6875	4.1951	3.6875	2.4221		2.6507	4.5542	5.2778	4.5542	2.6507	1.0072	1.0072
H8	2.1480	1.0853	2.1460	3.3935	3.8519	3.3846	2.6507		2.4578	4.2883	4.9362	4.2819	3.5957	2.4083
H9	3.3918	2.1346	1.0843	2.1471	3.3769	3.8509	4.5542	2.4578		2.4822	4.2798	4.9362	5.3654	4.6542
H10	3.8893	3.3938	2.1517	1.0828	2.1517	3.3938	5.2778	4.2883	2.4822		2.4822	4.2883	5.7828	5.7828
H11	3.3918	3.8509	3.3769	2.1471	1.0843	2.1346	4.5542	4.9362	4.2798	2.4822		2.4578	4.6542	5.3654
H12	2.1480	3.3846	3.8519	3.3935	2.1460	1.0853	2.6507	4.2819	4.9362	4.2883	2.4578		2.4083	3.5957
H13	2.0287	3.2672	4.4281	4.7157	3.9534	2.5842	1.0072	3.5957	5.3654	5.7828	4.6542	2.4083		1.6649
H14	2.0287	2.5842	3.9534	4.7157	4.4281	3.2672	1.0072	2.4083	4.6542	5.7828	5.3654	3.5957	1.6649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.558	C1	C2	H8	119.313
C1	C6	C5	120.558	C1	C6	H12	119.313
C1	N7	H13	114.735	C1	N7	H14	114.735
C2	C1	C6	118.443	C2	C1	N7	120.750
C2	C3	C4	120.823	C2	C3	H9	119.137
C3	C2	H8	120.129	C3	C4	C5	118.795
C3	C4	H10	120.602	C4	C3	H9	120.039
C4	C5	C6	120.823	C4	C5	H11	120.039
C5	C4	H10	120.602	C5	C6	H12	120.129
C6	C1	N7	120.750	C6	C5	H11	119.137
H13	N7	H14	111.485

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/6-31G(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	-0.198
3	C	-0.093
4	C	-0.152
5	C	-0.093
6	C	-0.198
7	N	-0.627
8	H	0.092
9	H	0.103
10	H	0.101
11	H	0.103
12	H	0.092
13	H	0.257
14	H	0.257

	x	y	z	Total
	-0.999	1.320	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	4.513	-0.110	0.000
y	-0.110	13.777	0.000
z	0.000	0.000	11.496

<r²>	190.016
(<r²>)^1/2	13.785

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)