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	hartrees
Energy at 0K	-287.644666
Energy at 298.15K	-287.652640
HF Energy	-287.644666
Nuclear repulsion energy	270.600338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3421	10.91
2	A'	3211	3090	17.99
3	A'	3187	3067	4.34
4	A'	3169	3050	21.60
5	A'	1675	1612	128.36
6	A'	1651	1589	42.74
7	A'	1535	1477	58.84
8	A'	1301	1252	68.73
9	A'	1203	1158	10.63
10	A'	1048	1009	3.94
11	A'	1002	965	1.17
12	A'	980	943	0.06
13	A'	879	846	7.41
14	A'	826	795	3.49
15	A'	756	728	85.75
16	A'	694	668	20.48
17	A'	594	572	268.21
18	A'	526	507	3.43
19	A'	500	481	71.04
20	A'	218	210	5.84
21	A"	3663	3525	12.37
22	A"	3193	3073	45.94
23	A"	3170	3051	6.66
24	A"	1632	1571	4.62
25	A"	1503	1447	0.88
26	A"	1376	1324	7.09
27	A"	1366	1315	0.04
28	A"	1181	1137	1.35
29	A"	1136	1094	3.87
30	A"	1065	1025	3.77
31	A"	961	925	0.00
32	A"	825	794	0.05
33	A"	623	600	0.32
34	A"	412	396	0.26
35	A"	373	359	0.08
36	A"	291	280	19.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.940	0.000
C2	0.004	0.222	1.211
C3	0.004	-1.175	1.206
C4	0.002	-1.887	0.000
C5	0.004	-1.175	-1.206
C6	0.004	0.222	-1.211
N7	0.064	2.344	0.000
H8	0.012	0.762	2.155
H9	0.004	-1.709	2.153
H10	0.001	-2.973	0.000
H11	0.004	-1.709	-2.153
H12	0.012	0.762	-2.155
H13	-0.295	2.788	-0.837
H14	-0.295	2.788	0.837

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4080	2.4349	2.8274	2.4349	1.4080	1.4048	2.1628	3.4134	3.9131	3.4134	2.1628	2.0503	2.0503
C2	1.4080		1.3973	2.4323	2.7918	2.4223	2.4436	1.0879	2.1482	3.4169	3.8788	3.4097	3.2969	2.6106
C3	2.4349	1.3973		1.4004	2.4118	2.7918	3.7201	2.1577	1.0870	2.1648	3.4010	3.8797	4.4690	3.9919
C4	2.8274	2.4323	1.4004		1.4004	2.4323	4.2312	3.4156	2.1604	1.0857	2.1604	3.4156	4.7593	4.7593
C5	2.4349	2.7918	2.4118	1.4004		1.3973	3.7201	3.8797	3.4010	2.1648	1.0870	2.1577	3.9919	4.4690
C6	1.4080	2.4223	2.7918	2.4323	1.3973		2.4436	3.4097	3.8788	3.4169	2.1482	1.0879	2.6106	3.2969
N7	1.4048	2.4436	3.7201	4.2312	3.7201	2.4436		2.6737	4.5890	5.3169	4.5890	2.6737	1.0133	1.0133
H8	2.1628	1.0879	2.1577	3.4156	3.8797	3.4097	2.6737		2.4709	4.3126	4.9667	4.3109	3.6268	2.4368
H9	3.4134	2.1482	1.0870	2.1604	3.4010	3.8788	4.5890	2.4709		2.4968	4.3060	4.9667	5.4085	4.6952
H10	3.9131	3.4169	2.1648	1.0857	2.1648	3.4169	5.3169	4.3126	2.4968		2.4968	4.3126	5.8294	5.8294
H11	3.4134	3.8788	3.4010	2.1604	1.0870	2.1482	4.5890	4.9667	4.3060	2.4968		2.4709	4.6952	5.4085
H12	2.1628	3.4097	3.8797	3.4156	2.1577	1.0879	2.6737	4.3109	4.9667	4.3126	2.4709		2.4368	3.6268
H13	2.0503	3.2969	4.4690	4.7593	3.9919	2.6106	1.0133	3.6268	5.4085	5.8294	4.6952	2.4368		1.6737
H14	2.0503	2.6106	3.9919	4.7593	4.4690	3.2969	1.0133	2.4368	4.6952	5.8294	5.4085	3.6268	1.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.446	C1	C2	H8	119.565
C1	C6	C5	120.446	C1	C6	H12	119.565
C1	N7	H13	115.009	C1	N7	H14	115.009
C2	C1	C6	118.675	C2	C1	N7	120.622
C2	C3	C4	120.778	C2	C3	H9	119.173
C3	C2	H8	119.987	C3	C4	C5	118.875
C3	C4	H10	120.562	C4	C3	H9	120.049
C4	C5	C6	120.778	C4	C5	H11	120.049
C5	C4	H10	120.562	C5	C6	H12	119.987
C6	C1	N7	120.622	C6	C5	H11	119.173
H13	N7	H14	111.361

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: TPSSh/6-31+G**

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	-0.474
2	C	0.238
3	C	-0.300
4	C	-0.127
5	C	-0.300
6	C	0.238
7	N	-0.556
8	H	0.129
9	H	0.146
10	H	0.143
11	H	0.146
12	H	0.129
13	H	0.293
14	H	0.293

	x	y	z	Total
	-1.022	1.289	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	6.908	0.011	0.000
y	0.011	15.151	0.000
z	0.000	0.000	12.581

<r²>	193.249
(<r²>)^1/2	13.901

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)