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	hartrees
Energy at 0K	-285.829215
Energy at 298.15K	-285.837653
Nuclear repulsion energy	273.742733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3446	23.92
2	A'	3346	3040	13.74
3	A'	3321	3018	7.32
4	A'	3302	3000	15.43
5	A'	1803	1638	140.09
6	A'	1775	1613	43.90
7	A'	1650	1499	68.16
8	A'	1370	1245	72.16
9	A'	1285	1168	12.78
10	A'	1114	1012	3.80
11	A'	1108	1007	0.19
12	A'	1047	951	0.65
13	A'	989	899	12.55
14	A'	876	796	11.42
15	A'	839	762	101.16
16	A'	752	684	15.67
17	A'	667	606	228.36
18	A'	570	518	2.87
19	A'	550	500	75.09
20	A'	242	219	6.39
21	A"	3890	3534	20.36
22	A"	3327	3023	40.20
23	A"	3306	3004	1.65
24	A"	1763	1602	11.14
25	A"	1617	1469	2.95
26	A"	1480	1345	0.07
27	A"	1340	1218	3.77
28	A"	1238	1125	1.82
29	A"	1174	1067	16.87
30	A"	1129	1026	0.54
31	A"	1096	996	0.04
32	A"	923	839	0.00
33	A"	674	613	0.30
34	A"	455	413	0.18
35	A"	410	372	0.41
36	A"	274	249	21.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.927	0.000
C2	0.006	0.220	1.195
C3	0.006	-1.160	1.189
C4	0.005	-1.866	0.000
C5	0.006	-1.160	-1.189
C6	0.006	0.220	-1.195
N7	0.052	2.319	0.000
H8	0.012	0.752	2.129
H9	0.006	-1.688	2.124
H10	0.005	-2.938	0.000
H11	0.006	-1.688	-2.124
H12	0.012	0.752	-2.129
H13	-0.303	2.751	-0.821
H14	-0.303	2.751	0.821

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3891	2.4021	2.7927	2.4021	1.3891	1.3927	2.1358	3.3691	3.8652	3.3691	2.1358	2.0235	2.0235
C2	1.3891		1.3800	2.4037	2.7548	2.3910	2.4161	1.0746	2.1217	3.3766	3.8289	3.3665	3.2510	2.5771
C3	2.4021	1.3800		1.3823	2.3776	2.7548	3.6769	2.1312	1.0741	2.1387	3.3550	3.8294	4.4082	3.9404
C4	2.7927	2.4037	1.3823		1.3823	2.4037	4.1847	3.3743	2.1319	1.0725	2.1319	3.3743	4.6990	4.6990
C5	2.4021	2.7548	2.3776	1.3823		1.3800	3.6769	3.8294	3.3550	2.1387	1.0741	2.1312	3.9404	4.4082
C6	1.3891	2.3910	2.7548	2.4037	1.3800		2.4161	3.3665	3.8289	3.3766	2.1217	1.0746	2.5771	3.2510
N7	1.3927	2.4161	3.6769	4.1847	3.6769	2.4161		2.6431	4.5352	5.2572	4.5352	2.6431	0.9936	0.9936
H8	2.1358	1.0746	2.1312	3.3743	3.8294	3.3665	2.6431		2.4403	4.2605	4.9034	4.2572	3.5770	2.4086
H9	3.3691	2.1217	1.0741	2.1319	3.3550	3.8289	4.5352	2.4403		2.4651	4.2489	4.9034	5.3361	4.6362
H10	3.8652	3.3766	2.1387	1.0725	2.1387	3.3766	5.2572	4.2605	2.4651		2.4651	4.2605	5.7561	5.7561
H11	3.3691	3.8289	3.3550	2.1319	1.0741	2.1217	4.5352	4.9034	4.2489	2.4651		2.4403	4.6362	5.3361
H12	2.1358	3.3665	3.8294	3.3743	2.1312	1.0746	2.6431	4.2572	4.9034	4.2605	2.4403		2.4086	3.5770
H13	2.0235	3.2510	4.4082	4.6990	3.9404	2.5771	0.9936	3.5770	5.3361	5.7561	4.6362	2.4086		1.6427
H14	2.0235	2.5771	3.9404	4.6990	4.4082	3.2510	0.9936	2.4086	4.6362	5.7561	5.3361	3.5770	1.6427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.334	C1	C2	H8	119.662
C1	C6	C5	120.334	C1	C6	H12	119.662
C1	N7	H13	114.956	C1	N7	H14	114.956
C2	C1	C6	118.776	C2	C1	N7	120.587
C2	C3	C4	120.960	C2	C3	H9	119.135
C3	C2	H8	120.003	C3	C4	C5	118.636
C3	C4	H10	120.682	C4	C3	H9	119.905
C4	C5	C6	120.960	C4	C5	H11	119.905
C5	C4	H10	120.682	C5	C6	H12	120.003
C6	C1	N7	120.587	C6	C5	H11	119.135
H13	N7	H14	111.505

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HF/6-311+G(3df,2p)

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	0.500
2	C	-0.339
3	C	0.217
4	C	-0.232
5	C	0.217
6	C	-0.339
7	N	-0.964
8	H	0.114
9	H	0.113
10	H	0.121
11	H	0.113
12	H	0.114
13	H	0.183
14	H	0.183

	x	y	z	Total
	-1.017	1.012	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	7.301	-0.036	0.000
y	-0.036	14.065	0.000
z	0.000	0.000	12.189

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)