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	hartrees
Energy at 0K	-287.575072
Energy at 298.15K	-287.583113
Nuclear repulsion energy	271.410806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3447	17.36
2	A'	3232	3097	10.73
3	A'	3209	3075	3.15
4	A'	3192	3059	16.65
5	A'	1682	1612	148.23
6	A'	1644	1575	30.70
7	A'	1536	1472	66.53
8	A'	1316	1261	55.33
9	A'	1196	1146	8.68
10	A'	1059	1014	4.32
11	A'	1006	964	0.46
12	A'	981	940	0.04
13	A'	885	848	8.74
14	A'	838	803	3.68
15	A'	760	729	71.99
16	A'	703	673	26.38
17	A'	576	552	190.25
18	A'	534	511	5.02
19	A'	502	481	102.25
20	A'	220	211	5.55
21	A"	3705	3551	16.72
22	A"	3214	3080	29.25
23	A"	3193	3060	3.32
24	A"	1656	1587	4.67
25	A"	1501	1438	1.34
26	A"	1391	1333	7.98
27	A"	1350	1294	0.04
28	A"	1172	1123	1.22
29	A"	1135	1088	4.03
30	A"	1072	1027	3.68
31	A"	971	931	0.00
32	A"	828	794	0.02
33	A"	629	603	0.29
34	A"	416	399	0.21
35	A"	380	364	0.28
36	A"	289	277	17.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.938	0.000
C2	0.003	0.222	1.206
C3	0.003	-1.169	1.200
C4	0.003	-1.879	0.000
C5	0.003	-1.169	-1.200
C6	0.003	0.222	-1.206
N7	0.065	2.330	0.000
H8	0.008	0.763	2.153
H9	0.002	-1.705	2.150
H10	0.003	-2.967	0.000
H11	0.002	-1.705	-2.150
H12	0.008	0.763	-2.153
H13	-0.284	2.775	-0.836
H14	-0.284	2.775	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4024	2.4250	2.8165	2.4250	1.4024	1.3932	2.1597	3.4065	3.9050	3.4065	2.1597	2.0389	2.0389
C2	1.4024		1.3912	2.4221	2.7794	2.4117	2.4291	1.0905	2.1454	3.4094	3.8692	3.4018	3.2819	2.5958
C3	2.4250	1.3912		1.3944	2.4008	2.7794	3.6996	2.1542	1.0898	2.1618	3.3924	3.8700	4.4484	3.9716
C4	2.8165	2.4221	1.3944		1.3944	2.4221	4.2088	3.4078	2.1565	1.0884	2.1565	3.4078	4.7371	4.7371
C5	2.4250	2.7794	2.4008	1.3944		1.3912	3.6996	3.8700	3.3924	2.1618	1.0898	2.1542	3.9716	4.4484
C6	1.4024	2.4117	2.7794	2.4221	1.3912		2.4291	3.4018	3.8692	3.4094	2.1454	1.0905	2.5958	3.2819
N7	1.3932	2.4291	3.6996	4.2088	3.6996	2.4291		2.6628	4.5718	5.2971	4.5718	2.6628	1.0095	1.0095
H8	2.1597	1.0905	2.1542	3.4078	3.8700	3.4018	2.6628		2.4680	4.3068	4.9597	4.3052	3.6146	2.4223
H9	3.4065	2.1454	1.0898	2.1565	3.3924	3.8692	4.5718	2.4680		2.4928	4.2990	4.9597	5.3913	4.6773
H10	3.9050	3.4094	2.1618	1.0884	2.1618	3.4094	5.2971	4.3068	2.4928		2.4928	4.3068	5.8100	5.8100
H11	3.4065	3.8692	3.3924	2.1565	1.0898	2.1454	4.5718	4.9597	4.2990	2.4928		2.4680	4.6773	5.3913
H12	2.1597	3.4018	3.8700	3.4078	2.1542	1.0905	2.6628	4.3052	4.9597	4.3068	2.4680		2.4223	3.6146
H13	2.0389	3.2819	4.4484	4.7371	3.9716	2.5958	1.0095	3.6146	5.3913	5.8100	4.6773	2.4223		1.6720
H14	2.0389	2.5958	3.9716	4.7371	4.4484	3.2819	1.0095	2.4223	4.6773	5.8100	5.3913	3.6146	1.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.473	C1	C2	H8	119.546
C1	C6	C5	120.473	C1	C6	H12	119.546
C1	N7	H13	115.181	C1	N7	H14	115.181
C2	C1	C6	118.604	C2	C1	N7	120.663
C2	C3	C4	120.809	C2	C3	H9	119.211
C3	C2	H8	119.980	C3	C4	C5	118.831
C3	C4	H10	120.585	C4	C3	H9	119.980
C4	C5	C6	120.809	C4	C5	H11	119.980
C5	C4	H10	120.585	C5	C6	H12	119.980
C6	C1	N7	120.663	C6	C5	H11	119.211
H13	N7	H14	111.812

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: mPW1PW91/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	0.661
2	C	0.589
3	C	0.659
4	C	0.308
5	C	0.659
6	C	0.589
7	N	-0.214
8	H	-0.713
9	H	-0.584
10	H	-0.568
11	H	-0.584
12	H	-0.713
13	H	-0.045
14	H	-0.045

	x	y	z	Total
	-0.937	1.287	0.000	1.591
CHELPG
AIM
ESP

	x	y	z
x	7.488	-0.007	0.000
y	-0.007	15.558	0.000
z	0.000	0.000	12.924

<r²>	192.153
(<r²>)^1/2	13.862

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)