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	hartrees
Energy at 0K	-287.513391
Energy at 298.15K	-287.521219
Nuclear repulsion energy	268.537621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3436	8.96
2	A'	3119	3113	14.79
3	A'	3097	3091	3.40
4	A'	3081	3075	20.11
5	A'	1598	1595	112.69
6	A'	1581	1578	35.82
7	A'	1467	1464	53.60
8	A'	1249	1247	65.97
9	A'	1160	1158	9.50
10	A'	1012	1011	3.81
11	A'	971	969	1.25
12	A'	944	942	0.08
13	A'	842	840	6.39
14	A'	801	800	3.26
15	A'	728	726	54.07
16	A'	680	679	32.23
17	A'	552	551	180.70
18	A'	516	515	16.78
19	A'	486	485	96.98
20	A'	212	212	4.58
21	A"	3544	3538	10.36
22	A"	3102	3096	38.75
23	A"	3081	3075	5.27
24	A"	1562	1559	3.32
25	A"	1439	1436	0.88
26	A"	1332	1330	5.90
27	A"	1309	1307	0.06
28	A"	1141	1139	1.27
29	A"	1098	1096	2.89
30	A"	1030	1028	3.88
31	A"	926	924	0.00
32	A"	787	786	0.03
33	A"	613	612	0.28
34	A"	404	403	0.20
35	A"	372	371	0.36
36	A"	286	286	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.946	0.000
C2	0.000	0.224	1.220
C3	0.000	-1.182	1.214
C4	0.001	-1.898	0.000
C5	0.000	-1.182	-1.214
C6	0.000	0.224	-1.220
N7	0.075	2.356	0.000
H8	0.005	0.769	2.173
H9	-0.002	-1.722	2.170
H10	0.000	-2.995	0.000
H11	-0.002	-1.722	-2.170
H12	0.005	0.769	-2.173
H13	-0.271	2.811	-0.844
H14	-0.271	2.811	0.844

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4177	2.4502	2.8445	2.4502	1.4177	1.4113	2.1807	3.4392	3.9410	3.4392	2.1807	2.0651	2.0651
C2	1.4177		1.4057	2.4474	2.8104	2.4394	2.4574	1.0986	2.1653	3.4417	3.9082	3.4366	3.3210	2.6287
C3	2.4502	1.4057		1.4094	2.4278	2.8104	3.7409	2.1741	1.0979	2.1816	3.4265	3.9090	4.5006	4.0194
C4	2.8445	2.4474	1.4094		1.4094	2.4474	4.2545	3.4405	2.1769	1.0965	2.1769	3.4405	4.7922	4.7922
C5	2.4502	2.8104	2.4278	1.4094		1.4057	3.7409	3.9090	3.4265	2.1816	1.0979	2.1741	4.0194	4.5006
C6	1.4177	2.4394	2.8104	2.4474	1.4057		2.4574	3.4366	3.9082	3.4417	2.1653	1.0986	2.6287	3.3210
N7	1.4113	2.4574	3.7409	4.2545	3.7409	2.4574		2.6920	4.6198	5.3509	4.6198	2.6920	1.0199	1.0199
H8	2.1807	1.0986	2.1741	3.4405	3.9090	3.4366	2.6920		2.4910	4.3461	5.0068	4.3469	3.6543	2.4523
H9	3.4392	2.1653	1.0979	2.1769	3.4265	3.9082	4.6198	2.4910		2.5154	4.3395	5.0068	5.4505	4.7308
H10	3.9410	3.4417	2.1816	1.0965	2.1816	3.4417	5.3509	4.3461	2.5154		2.5154	4.3461	5.8732	5.8732
H11	3.4392	3.9082	3.4265	2.1769	1.0979	2.1653	4.6198	5.0068	4.3395	2.5154		2.4910	4.7308	5.4505
H12	2.1807	3.4366	3.9090	3.4405	2.1741	1.0986	2.6920	4.3469	5.0068	4.3461	2.4910		2.4523	3.6543
H13	2.0651	3.3210	4.5006	4.7922	4.0194	2.6287	1.0199	3.6543	5.4505	5.8732	4.7308	2.4523		1.6887
H14	2.0651	2.6287	4.0194	4.7922	4.5006	3.3210	1.0199	2.4523	4.7308	5.8732	5.4505	3.6543	1.6887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.411	C1	C2	H8	119.597
C1	C6	C5	120.411	C1	C6	H12	119.597
C1	N7	H13	115.349	C1	N7	H14	115.349
C2	C1	C6	118.706	C2	C1	N7	120.601
C2	C3	C4	120.774	C2	C3	H9	119.235
C3	C2	H8	119.991	C3	C4	C5	118.922
C3	C4	H10	120.539	C4	C3	H9	119.991
C4	C5	C6	120.774	C4	C5	H11	119.991
C5	C4	H10	120.539	C5	C6	H12	119.991
C6	C1	N7	120.601	C6	C5	H11	119.235
H13	N7	H14	111.758

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: BLYP/aug-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	0.557
2	C	0.877
3	C	0.903
4	C	0.567
5	C	0.903
6	C	0.877
7	N	0.116
8	H	-1.004
9	H	-0.860
10	H	-0.842
11	H	-0.860
12	H	-1.004
13	H	-0.116
14	H	-0.116

	x	y	z	Total
	-0.896	1.351	0.000	1.621
CHELPG
AIM
ESP

	x	y	z
x	7.863	0.002	0.000
y	0.002	16.789	0.000
z	0.000	0.000	13.743

<r²>	196.447
(<r²>)^1/2	14.016

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)