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	hartrees
Energy at 0K	-286.868725
Energy at 298.15K	-286.876735
HF Energy	-285.763132
Nuclear repulsion energy	271.581572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3403	19.18
2	A'	3258	3077	7.53
3	A'	3235	3056	1.02
4	A'	3218	3039	9.84
5	A'	1676	1583	105.84
6	A'	1656	1564	11.42
7	A'	1538	1452	56.93
8	A'	1317	1244	39.38
9	A'	1207	1140	3.78
10	A'	1055	996	2.25
11	A'	1010	954	0.03
12	A'	952	899	0.03
13	A'	886	837	8.81
14	A'	833	787	6.81
15	A'	768	725	102.97
16	A'	690	652	132.09
17	A'	666	629	137.84
18	A'	527	498	0.51
19	A'	503	475	31.78
20	A'	223	211	4.52
21	A"	3713	3507	16.33
22	A"	3241	3061	17.53
23	A"	3219	3040	2.28
24	A"	1640	1549	0.83
25	A"	1501	1417	2.54
26	A"	1469	1387	7.22
27	A"	1356	1281	0.05
28	A"	1184	1119	0.46
29	A"	1152	1088	2.51
30	A"	1080	1020	3.66
31	A"	930	879	0.00
32	A"	843	796	0.09
33	A"	621	587	0.22
34	A"	410	387	0.36
35	A"	376	355	0.17
36	A"	266	251	22.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.936	0.000
C2	0.004	0.222	1.204
C3	0.004	-1.170	1.202
C4	0.004	-1.876	0.000
C5	0.004	-1.170	-1.202
C6	0.004	0.222	-1.204
N7	0.072	2.335	0.000
H8	0.008	0.764	2.144
H9	0.002	-1.702	2.146
H10	0.003	-2.959	0.000
H11	0.002	-1.702	-2.146
H12	0.008	0.764	-2.144
H13	-0.331	2.753	-0.826
H14	-0.331	2.753	0.826

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3995	2.4246	2.8121	2.4246	1.3995	1.4012	2.1506	3.4006	3.8950	3.4006	2.1506	2.0240	2.0240
C2	1.3995		1.3918	2.4187	2.7788	2.4071	2.4332	1.0854	2.1423	3.4010	3.8629	3.3909	3.2620	2.5810
C3	2.4246	1.3918		1.3938	2.4032	2.7788	3.7063	2.1515	1.0841	2.1552	3.3898	3.8643	4.4290	3.9552
C4	2.8121	2.4187	1.3938		1.3938	2.4187	4.2122	3.4011	2.1532	1.0830	2.1532	3.4011	4.7144	4.7144
C5	2.4246	2.7788	2.4032	1.3938		1.3918	3.7063	3.8643	3.3898	2.1552	1.0841	2.1515	3.9552	4.4290
C6	1.3995	2.4071	2.7788	2.4187	1.3918		2.4332	3.3909	3.8629	3.4010	2.1423	1.0854	2.5810	3.2620
N7	1.4012	2.4332	3.7063	4.2122	3.7063	2.4332		2.6586	4.5729	5.2950	4.5729	2.6586	1.0098	1.0098
H8	2.1506	1.0854	2.1515	3.4011	3.8643	3.3909	2.6586		2.4663	4.2965	4.9483	4.2874	3.5905	2.4093
H9	3.4006	2.1423	1.0841	2.1532	3.3898	3.8629	4.5729	2.4663		2.4873	4.2923	4.9483	5.3661	4.6584
H10	3.8950	3.4010	2.1552	1.0830	2.1552	3.4010	5.2950	4.2965	2.4873		2.4873	4.2965	5.7814	5.7814
H11	3.4006	3.8629	3.3898	2.1532	1.0841	2.1423	4.5729	4.9483	4.2923	2.4873		2.4663	4.6584	5.3661
H12	2.1506	3.3909	3.8643	3.4011	2.1515	1.0854	2.6586	4.2874	4.9483	4.2965	2.4663		2.4093	3.5905
H13	2.0240	3.2620	4.4290	4.7144	3.9552	2.5810	1.0098	3.5905	5.3661	5.7814	4.6584	2.4093		1.6529
H14	2.0240	2.5810	3.9552	4.7144	4.4290	3.2620	1.0098	2.4093	4.6584	5.7814	5.3661	3.5905	1.6529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.600	C1	C2	H8	119.331
C1	C6	C5	120.600	C1	C6	H12	119.331
C1	N7	H13	113.171	C1	N7	H14	113.171
C2	C1	C6	118.638	C2	C1	N7	120.637
C2	C3	C4	120.525	C2	C3	H9	119.308
C3	C2	H8	120.068	C3	C4	C5	119.113
C3	C4	H10	120.444	C4	C3	H9	120.167
C4	C5	C6	120.525	C4	C5	H11	120.167
C5	C4	H10	120.444	C5	C6	H12	120.068
C6	C1	N7	120.637	C6	C5	H11	119.308
H13	N7	H14	109.864

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)