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	hartrees
Energy at 0K	-286.750012
Energy at 298.15K	-286.757732
HF Energy	-285.782527
Nuclear repulsion energy	270.735710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3415	10.44
2	A'	3230	3069	14.84
3	A'	3207	3048	1.98
4	A'	3188	3030	15.31
5	A'	1735	1649	88.02
6	A'	1670	1587	54.62
7	A'	1544	1467	61.54
8	A'	1318	1252	37.96
9	A'	1213	1152	3.71
10	A'	1054	1001	3.62
11	A'	1011	961	0.17
12	A'	853	811	11.10
13	A'	838	797	23.30
14	A'	805	765	5.49
15	A'	757	720	362.75
16	A'	704	669	71.04
17	A'	533	507	1.61
18	A'	515	490	41.97
19	A'	407	387	3.41
20	A'	213	202	5.19
21	A"	3701	3517	8.68
22	A"	3214	3054	32.09
23	A"	3190	3031	5.55
24	A"	1646	1565	0.98
25	A"	1510	1435	3.65
26	A"	1461	1389	7.89
27	A"	1371	1303	0.00
28	A"	1191	1132	1.07
29	A"	1169	1111	2.07
30	A"	1088	1034	6.00
31	A"	845	803	0.02
32	A"	790	750	0.15
33	A"	629	598	0.28
34	A"	395	375	0.55
35	A"	381	362	0.56
36	A"	253	240	27.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.941	0.000
C2	0.003	0.223	1.208
C3	0.003	-1.173	1.205
C4	0.001	-1.883	0.000
C5	0.003	-1.173	-1.205
C6	0.003	0.223	-1.208
N7	0.075	2.338	0.000
H8	0.014	0.765	2.152
H9	0.004	-1.707	2.153
H10	0.001	-2.969	0.000
H11	0.004	-1.707	-2.153
H12	0.014	0.765	-2.152
H13	-0.305	2.765	-0.831
H14	-0.305	2.765	0.831

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4055	2.4339	2.8245	2.4339	1.4055	1.3992	2.1596	3.4130	3.9106	3.4130	2.1596	2.0260	2.0260
C2	1.4055		1.3964	2.4282	2.7882	2.4162	2.4368	1.0887	2.1490	3.4134	3.8757	3.4038	3.2729	2.5876
C3	2.4339	1.3964		1.3987	2.4104	2.7882	3.7132	2.1573	1.0876	2.1629	3.4001	3.8768	4.4438	3.9675
C4	2.8245	2.4282	1.3987		1.3987	2.4282	4.2220	3.4125	2.1599	1.0861	2.1599	3.4125	4.7314	4.7314
C5	2.4339	2.7882	2.4104	1.3987		1.3964	3.7132	3.8768	3.4001	2.1629	1.0876	2.1573	3.9675	4.4438
C6	1.4055	2.4162	2.7882	2.4282	1.3964		2.4368	3.4038	3.8757	3.4134	2.1490	1.0887	2.5876	3.2729
N7	1.3992	2.4368	3.7132	4.2220	3.7132	2.4368		2.6666	4.5830	5.3080	4.5830	2.6666	1.0085	1.0085
H8	2.1596	1.0887	2.1573	3.4125	3.8768	3.4038	2.6666		2.4722	4.3102	4.9643	4.3045	3.6056	2.4177
H9	3.4130	2.1490	1.0876	2.1599	3.4001	3.8757	4.5830	2.4722		2.4954	4.3054	4.9643	5.3847	4.6732
H10	3.9106	3.4134	2.1629	1.0861	2.1629	3.4134	5.3080	4.3102	2.4954		2.4954	4.3102	5.8019	5.8019
H11	3.4130	3.8757	3.4001	2.1599	1.0876	2.1490	4.5830	4.9643	4.3054	2.4954		2.4722	4.6732	5.3847
H12	2.1596	3.4038	3.8768	3.4125	2.1573	1.0887	2.6666	4.3045	4.9643	4.3102	2.4722		2.4177	3.6056
H13	2.0260	3.2729	4.4438	4.7314	3.9675	2.5876	1.0085	3.6056	5.3847	5.8019	4.6732	2.4177		1.6622
H14	2.0260	2.5876	3.9675	4.7314	4.4438	3.2729	1.0085	2.4177	4.6732	5.8019	5.3847	3.6056	1.6622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.609	C1	C2	H8	119.421
C1	C6	C5	120.609	C1	C6	H12	119.421
C1	N7	H13	113.597	C1	N7	H14	113.597
C2	C1	C6	118.539	C2	C1	N7	120.649
C2	C3	C4	120.620	C2	C3	H9	119.282
C3	C2	H8	119.970	C3	C4	C5	118.999
C3	C4	H10	120.500	C4	C3	H9	120.099
C4	C5	C6	120.620	C4	C5	H11	120.099
C5	C4	H10	120.500	C5	C6	H12	119.970
C6	C1	N7	120.649	C6	C5	H11	119.282
H13	N7	H14	110.991

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)