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	hartrees
Energy at 0K	-286.255930
Energy at 298.15K	-286.263401
HF Energy	-285.626126
Nuclear repulsion energy	268.353910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3449	28.85
2	A'	3210	3072	20.78
3	A'	3182	3044	3.57
4	A'	3161	3024	19.59
5	A'	1741	1666	88.88
6	A'	1651	1580	83.55
7	A'	1546	1479	61.34
8	A'	1329	1272	67.66
9	A'	1240	1186	6.35
10	A'	1054	1008	0.99
11	A'	1030	986	3.58
12	A'	848	812	1.96
13	A'	831	795	5.97
14	A'	779	745	1.88
15	A'	688	659	103.28
16	A'	546	523	0.86
17	A'	484	463	5.89
18	A'	428	410	457.91
19	A'	408	391	3.33
20	A'	213	203	5.68
21	A"	3737	3576	14.36
22	A"	3190	3053	46.25
23	A"	3161	3024	8.09
24	A"	1625	1555	1.56
25	A"	1514	1449	2.20
26	A"	1403	1342	0.01
27	A"	1390	1330	9.89
28	A"	1227	1174	1.82
29	A"	1158	1108	7.41
30	A"	1069	1023	0.52
31	A"	841	804	0.03
32	A"	753	721	0.36
33	A"	646	618	0.23
34	A"	392	375	0.46
35	A"	384	367	1.06
36	A"	254	243	14.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.946	0.000
C2	0.006	0.224	1.222
C3	0.006	-1.185	1.217
C4	0.013	-1.901	0.000
C5	0.006	-1.185	-1.217
C6	0.006	0.224	-1.222
N7	0.028	2.354	0.000
H8	0.004	0.768	2.170
H9	0.014	-1.722	2.167
H10	0.012	-2.991	0.000
H11	0.014	-1.722	-2.167
H12	0.004	0.768	-2.170
H13	-0.199	2.842	-0.855
H14	-0.199	2.842	0.855

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4192	2.4545	2.8470	2.4545	1.4192	1.4085	2.1776	3.4378	3.9373	3.4378	2.1776	2.0888	2.0888
C2	1.4192		1.4093	2.4511	2.8171	2.4436	2.4556	1.0933	2.1640	3.4396	3.9083	3.4354	3.3484	2.6517
C3	2.4545	1.4093		1.4123	2.4350	2.8171	3.7429	2.1732	1.0912	2.1781	3.4272	3.9104	4.5343	4.0489
C4	2.8470	2.4511	1.4123		1.4123	2.4511	4.2549	3.4399	2.1747	1.0904	2.1747	3.4399	4.8243	4.8243
C5	2.4545	2.8171	2.4350	1.4123		1.4093	3.7429	3.9104	3.4272	2.1781	1.0912	2.1732	4.0489	4.5343
C6	1.4192	2.4436	2.8171	2.4511	1.4093		2.4556	3.4354	3.9083	3.4396	2.1640	1.0933	2.6517	3.3484
N7	1.4085	2.4556	3.7429	4.2549	3.7429	2.4556		2.6881	4.6168	5.3453	4.6168	2.6881	1.0107	1.0107
H8	2.1776	1.0933	2.1732	3.4399	3.9104	3.4354	2.6881		2.4904	4.3407	5.0016	4.3405	3.6740	2.4643
H9	3.4378	2.1640	1.0912	2.1747	3.4272	3.9083	4.6168	2.4904		2.5114	4.3347	5.0016	5.4789	4.7542
H10	3.9373	3.4396	2.1781	1.0904	2.1781	3.4396	5.3453	4.3407	2.5114		2.5114	4.3407	5.8997	5.8997
H11	3.4378	3.9083	3.4272	2.1747	1.0912	2.1640	4.6168	5.0016	4.3347	2.5114		2.4904	4.7542	5.4789
H12	2.1776	3.4354	3.9104	3.4399	2.1732	1.0933	2.6881	4.3405	5.0016	4.3407	2.4904		2.4643	3.6740
H13	2.0888	3.3484	4.5343	4.8243	4.0489	2.6517	1.0107	3.6740	5.4789	5.8997	4.7542	2.4643		1.7108
H14	2.0888	2.6517	4.0489	4.8243	4.5343	3.3484	1.0107	2.4643	4.7542	5.8997	5.4789	3.6740	1.7108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.400	C1	C2	H8	119.585
C1	C6	C5	120.400	C1	C6	H12	119.585
C1	N7	H13	118.474	C1	N7	H14	118.474
C2	C1	C6	118.830	C2	C1	N7	120.542
C2	C3	C4	120.622	C2	C3	H9	119.315
C3	C2	H8	120.009	C3	C4	C5	119.104
C3	C4	H10	120.446	C4	C3	H9	120.059
C4	C5	C6	120.622	C4	C5	H11	120.059
C5	C4	H10	120.446	C5	C6	H12	120.009
C6	C1	N7	120.542	C6	C5	H11	119.315
H13	N7	H14	115.630

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)