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	hartrees
Energy at 0K	-286.994280
Energy at 298.15K	-287.002305
HF Energy	-285.832485
Nuclear repulsion energy	271.779325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3395	16.74
2	A'	3239	3076	9.39
3	A'	3216	3053	2.04
4	A'	3197	3036	11.51
5	A'	1669	1585	114.65
6	A'	1648	1565	8.40
7	A'	1533	1456	57.33
8	A'	1309	1243	46.78
9	A'	1197	1137	4.52
10	A'	1050	997	3.00
11	A'	1015	964	0.19
12	A'	952	904	0.07
13	A'	885	841	8.78
14	A'	832	790	4.37
15	A'	763	724	108.91
16	A'	688	653	40.31
17	A'	662	629	226.04
18	A'	529	502	0.82
19	A'	503	477	41.51
20	A'	221	210	4.98
21	A"	3686	3500	15.21
22	A"	3223	3060	21.96
23	A"	3199	3037	3.18
24	A"	1641	1558	0.82
25	A"	1499	1423	1.45
26	A"	1468	1394	7.42
27	A"	1358	1290	0.02
28	A"	1175	1116	0.56
29	A"	1146	1088	2.20
30	A"	1075	1020	5.10
31	A"	945	897	0.00
32	A"	833	791	0.04
33	A"	624	592	0.24
34	A"	411	390	0.34
35	A"	374	356	0.15
36	A"	262	249	21.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.936	0.000
C2	0.004	0.222	1.203
C3	0.004	-1.170	1.201
C4	0.003	-1.877	0.000
C5	0.004	-1.170	-1.201
C6	0.004	0.222	-1.203
N7	0.067	2.333	0.000
H8	0.012	0.762	2.142
H9	0.004	-1.701	2.144
H10	0.002	-2.957	0.000
H11	0.004	-1.701	-2.144
H12	0.012	0.762	-2.142
H13	-0.314	2.759	-0.830
H14	-0.314	2.759	0.830

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3994	2.4243	2.8129	2.4243	1.3994	1.3988	2.1493	3.3985	3.8934	3.3985	2.1493	2.0275	2.0275
C2	1.3994		1.3917	2.4194	2.7784	2.4070	2.4310	1.0830	2.1405	3.3995	3.8604	3.3890	3.2669	2.5841
C3	2.4243	1.3917		1.3939	2.4024	2.7784	3.7038	2.1487	1.0821	2.1537	3.3871	3.8613	4.4342	3.9591
C4	2.8129	2.4194	1.3939		1.3939	2.4194	4.2106	3.3989	2.1512	1.0805	2.1512	3.3989	4.7203	4.7203
C5	2.4243	2.7784	2.4024	1.3939		1.3917	3.7038	3.8613	3.3871	2.1537	1.0821	2.1487	3.9591	4.4342
C6	1.3994	2.4070	2.7784	2.4194	1.3917		2.4310	3.3890	3.8604	3.3995	2.1405	1.0830	2.5841	3.2669
N7	1.3988	2.4310	3.7038	4.2106	3.7038	2.4310		2.6573	4.5689	5.2910	4.5689	2.6573	1.0075	1.0075
H8	2.1493	1.0830	2.1487	3.3989	3.8613	3.3890	2.6573		2.4628	4.2921	4.9434	4.2844	3.5956	2.4118
H9	3.3985	2.1405	1.0821	2.1512	3.3871	3.8604	4.5689	2.4628		2.4851	4.2881	4.9434	5.3699	4.6603
H10	3.8934	3.3995	2.1537	1.0805	2.1537	3.3995	5.2910	4.2921	2.4851		2.4851	4.2921	5.7850	5.7850
H11	3.3985	3.8604	3.3871	2.1512	1.0821	2.1405	4.5689	4.9434	4.2881	2.4851		2.4628	4.6603	5.3699
H12	2.1493	3.3890	3.8613	3.3989	2.1487	1.0830	2.6573	4.2844	4.9434	4.2921	2.4628		2.4118	3.5956
H13	2.0275	3.2669	4.4342	4.7203	3.9591	2.5841	1.0075	3.5956	5.3699	5.7850	4.6603	2.4118		1.6598
H14	2.0275	2.5841	3.9591	4.7203	4.4342	3.2669	1.0075	2.4118	4.6603	5.7850	5.3699	3.5956	1.6598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.588	C1	C2	H8	119.408
C1	C6	C5	120.588	C1	C6	H12	119.408
C1	N7	H13	113.842	C1	N7	H14	113.842
C2	C1	C6	118.634	C2	C1	N7	120.636
C2	C3	C4	120.578	C2	C3	H9	119.297
C3	C2	H8	120.003	C3	C4	C5	119.033
C3	C4	H10	120.483	C4	C3	H9	120.125
C4	C5	C6	120.578	C4	C5	H11	120.125
C5	C4	H10	120.483	C5	C6	H12	120.003
C6	C1	N7	120.636	C6	C5	H11	119.297
H13	N7	H14	110.925

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)