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	hartrees
Energy at 0K	-287.559494
Energy at 298.15K	-287.567587
Nuclear repulsion energy	272.306643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3448	17.47
2	A'	3232	3085	12.08
3	A'	3207	3062	2.79
4	A'	3190	3045	16.40
5	A'	1684	1608	134.77
6	A'	1659	1584	16.75
7	A'	1548	1478	63.10
8	A'	1328	1268	44.26
9	A'	1204	1150	7.27
10	A'	1062	1014	2.49
11	A'	1012	966	0.36
12	A'	984	940	0.39
13	A'	895	855	10.89
14	A'	840	802	2.37
15	A'	778	743	59.99
16	A'	716	683	15.79
17	A'	618	590	267.50
18	A'	534	510	1.70
19	A'	512	489	58.92
20	A'	225	215	4.83
21	A"	3715	3547	14.64
22	A"	3213	3067	32.16
23	A"	3191	3046	3.39
24	A"	1654	1579	4.87
25	A"	1512	1443	2.63
26	A"	1379	1317	8.83
27	A"	1361	1299	0.01
28	A"	1180	1126	1.27
29	A"	1144	1092	3.86
30	A"	1078	1029	2.50
31	A"	957	914	0.00
32	A"	842	804	0.08
33	A"	630	601	0.27
34	A"	418	399	0.23
35	A"	382	365	0.08
36	A"	302	289	18.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.936	0.000
C2	0.004	0.220	1.202
C3	0.004	-1.166	1.196
C4	0.003	-1.873	0.000
C5	0.004	-1.166	-1.196
C6	0.004	0.220	-1.202
N7	0.064	2.325	0.000
H8	0.007	0.761	2.143
H9	0.001	-1.698	2.141
H10	0.002	-2.956	0.000
H11	0.001	-1.698	-2.141
H12	0.007	0.761	-2.143
H13	-0.301	2.760	-0.831
H14	-0.301	2.760	0.831

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3983	2.4180	2.8084	2.4180	1.3983	1.3905	2.1499	3.3943	3.8915	3.3943	2.1499	2.0280	2.0280
C2	1.3983		1.3862	2.4135	2.7696	2.4031	2.4240	1.0856	2.1363	3.3960	3.8542	3.3878	3.2673	2.5844
C3	2.4180	1.3862		1.3895	2.3924	2.7696	3.6904	2.1470	1.0846	2.1530	3.3796	3.8551	4.4290	3.9544
C4	2.8084	2.4135	1.3895		1.3895	2.4135	4.1980	3.3955	2.1483	1.0831	2.1483	3.3955	4.7166	4.7166
C5	2.4180	2.7696	2.3924	1.3895		1.3862	3.6904	3.8551	3.3796	2.1530	1.0846	2.1470	3.9544	4.4290
C6	1.3983	2.4031	2.7696	2.4135	1.3862		2.4240	3.3878	3.8542	3.3960	2.1363	1.0856	2.5844	3.2673
N7	1.3905	2.4240	3.6904	4.1980	3.6904	2.4240		2.6532	4.5577	5.2811	4.5577	2.6532	1.0071	1.0071
H8	2.1499	1.0856	2.1470	3.3955	3.8551	3.3878	2.6532		2.4593	4.2905	4.9397	4.2856	3.5967	2.4102
H9	3.3943	2.1363	1.0846	2.1483	3.3796	3.8542	4.5577	2.4593		2.4833	4.2825	4.9397	5.3668	4.6563
H10	3.8915	3.3960	2.1530	1.0831	2.1530	3.3960	5.2811	4.2905	2.4833		2.4833	4.2905	5.7840	5.7840
H11	3.3943	3.8542	3.3796	2.1483	1.0846	2.1363	4.5577	4.9397	4.2825	2.4833		2.4593	4.6563	5.3668
H12	2.1499	3.3878	3.8551	3.3955	2.1470	1.0856	2.6532	4.2856	4.9397	4.2905	2.4593		2.4102	3.5967
H13	2.0280	3.2673	4.4290	4.7166	3.9544	2.5844	1.0071	3.5967	5.3668	5.7840	4.6563	2.4102		1.6630
H14	2.0280	2.5844	3.9544	4.7166	4.4290	3.2673	1.0071	2.4102	4.6563	5.7840	5.3668	3.5967	1.6630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.541	C1	C2	H8	119.358
C1	C6	C5	120.541	C1	C6	H12	119.358
C1	N7	H13	114.587	C1	N7	H14	114.587
C2	C1	C6	118.475	C2	C1	N7	120.732
C2	C3	C4	120.806	C2	C3	H9	119.169
C3	C2	H8	120.100	C3	C4	C5	118.830
C3	C4	H10	120.585	C4	C3	H9	120.025
C4	C5	C6	120.806	C4	C5	H11	120.025
C5	C4	H10	120.585	C5	C6	H12	120.100
C6	C1	N7	120.732	C6	C5	H11	119.169
H13	N7	H14	111.310

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: mPW1PW91/6-31G(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	0.350
2	C	-0.217
3	C	-0.113
4	C	-0.174
5	C	-0.113
6	C	-0.217
7	N	-0.648
8	H	0.113
9	H	0.124
10	H	0.121
11	H	0.124
12	H	0.113
13	H	0.268
14	H	0.268

	x	y	z	Total
	-1.021	1.296	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	4.537	-0.105	0.000
y	-0.105	13.708	0.000
z	0.000	0.000	11.457

<r²>	190.226
(<r²>)^1/2	13.792

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)