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	hartrees
Energy at 0K	-47.532004
Energy at 298.15K	-47.539911
HF Energy	-46.662174
Nuclear repulsion energy	137.249436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3367	9.41
2	A'	3229	3065	15.03
3	A'	3198	3037	6.76
4	A'	3174	3014	9.97
5	A'	1700	1614	105.72
6	A'	1673	1589	24.44
7	A'	1532	1454	62.58
8	A'	1293	1227	43.36
9	A'	1199	1139	3.50
10	A'	1050	996	6.07
11	A'	1000	949	1.19
12	A'	915	868	1.38
13	A'	879	834	18.16
14	A'	830	788	67.63
15	A'	782	742	250.52
16	A'	749	711	140.22
17	A'	651	618	23.54
18	A'	517	491	0.09
19	A'	503	478	37.45
20	A'	222	211	5.45
21	A"	3659	3474	8.43
22	A"	3210	3047	37.80
23	A"	3181	3020	1.04
24	A"	1660	1576	0.84
25	A"	1503	1427	0.07
26	A"	1489	1414	10.11
27	A"	1352	1284	0.00
28	A"	1174	1114	0.47
29	A"	1154	1096	1.71
30	A"	1082	1028	9.21
31	A"	926	879	0.02
32	A"	843	800	0.01
33	A"	610	580	0.25
34	A"	410	389	0.52
35	A"	372	353	0.24
36	A"	235	223	32.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.924	0.000
C2	0.010	0.201	1.229
C3	0.010	-1.219	1.225
C4	0.010	-1.939	0.000
C5	0.010	-1.219	-1.225
C6	0.010	0.201	-1.229
N7	0.085	2.349	0.000
H8	0.021	0.746	2.181
H9	0.013	-1.757	2.181
H10	0.010	-3.035	0.000
H11	0.013	-1.757	-2.181
H12	0.021	0.746	-2.181
H13	-0.347	2.756	-0.833
H14	-0.347	2.756	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4260	2.4688	2.8635	2.4688	1.4260	1.4277	2.1884	3.4563	3.9589	3.4563	2.1884	2.0416	2.0416
C2	1.4260		1.4195	2.4675	2.8351	2.4574	2.4763	1.0977	2.1770	3.4607	3.9315	3.4531	3.3028	2.6107
C3	2.4688	1.4195		1.4214	2.4508	2.8351	3.7735	2.1853	1.0965	2.1905	3.4483	3.9327	4.4906	4.0104
C4	2.8635	2.4675	1.4214		1.4214	2.4675	4.2891	3.4597	2.1882	1.0954	2.1882	3.4597	4.7821	4.7821
C5	2.4688	2.8351	2.4508	1.4214		1.4195	3.7735	3.9327	3.4483	2.1905	1.0965	2.1853	4.0104	4.4906
C6	1.4260	2.4574	2.8351	2.4675	1.4195		2.4763	3.4531	3.9315	3.4607	2.1770	1.0977	2.6107	3.3028
N7	1.4277	2.4763	3.7735	4.2891	3.7735	2.4763		2.7074	4.6502	5.3844	4.6502	2.7074	1.0226	1.0226
H8	2.1884	1.0977	2.1853	3.4597	3.9327	3.4531	2.7074		2.5037	4.3649	5.0291	4.3620	3.6411	2.4480
H9	3.4563	2.1770	1.0965	2.1882	3.4483	3.9315	4.6502	2.5037		2.5272	4.3613	5.0291	5.4390	4.7242
H10	3.9589	3.4607	2.1905	1.0954	2.1905	3.4607	5.3844	4.3649	2.5272		2.5272	4.3649	5.8613	5.8613
H11	3.4563	3.9315	3.4483	2.1882	1.0965	2.1770	4.6502	5.0291	4.3613	2.5272		2.5037	4.7242	5.4390
H12	2.1884	3.4531	3.9327	3.4597	2.1853	1.0977	2.7074	4.3620	5.0291	4.3649	2.5037		2.4480	3.6411
H13	2.0416	3.3028	4.4906	4.7821	4.0104	2.6107	1.0226	3.6411	5.4390	5.8613	4.7242	2.4480		1.6655
H14	2.0416	2.6107	4.0104	4.7821	4.4906	3.3028	1.0226	2.4480	4.7242	5.8613	5.4390	3.6411	1.6655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.360	C1	C2	H8	119.692
C1	C6	C5	120.360	C1	C6	H12	119.692
C1	N7	H13	111.790	C1	N7	H14	111.790
C2	C1	C6	119.002	C2	C1	N7	120.392
C2	C3	C4	120.580	C2	C3	H9	119.271
C3	C2	H8	119.949	C3	C4	C5	119.107
C3	C4	H10	120.446	C4	C3	H9	120.149
C4	C5	C6	120.580	C4	C5	H11	120.149
C5	C4	H10	120.446	C5	C6	H12	119.949
C6	C1	N7	120.392	C6	C5	H11	119.271
H13	N7	H14	109.044

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/CEP-31G*

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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All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)