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	hartrees
Energy at 0K	-286.683861
Energy at 298.15K	-286.691718
HF Energy	-285.728922
Nuclear repulsion energy	271.012854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3369	6.88
2	A'	3228	3055	15.39
3	A'	3206	3034	3.89
4	A'	3190	3019	13.70
5	A'	1732	1639	110.97
6	A'	1711	1620	10.03
7	A'	1582	1497	55.23
8	A'	1332	1261	35.97
9	A'	1235	1169	3.39
10	A'	1078	1020	2.37
11	A'	1033	978	0.35
12	A'	904	855	3.58
13	A'	855	809	27.76
14	A'	840	795	0.16
15	A'	764	723	326.69
16	A'	721	682	82.51
17	A'	553	524	13.17
18	A'	542	513	1.29
19	A'	488	462	21.35
20	A'	223	211	4.95
21	A"	3658	3462	6.07
22	A"	3211	3040	36.57
23	A"	3192	3021	2.75
24	A"	1698	1608	1.68
25	A"	1546	1463	4.41
26	A"	1395	1320	0.07
27	A"	1347	1275	8.97
28	A"	1209	1145	1.59
29	A"	1172	1109	5.70
30	A"	1106	1047	2.29
31	A"	905	856	0.01
32	A"	818	774	0.19
33	A"	642	608	0.19
34	A"	405	384	0.44
35	A"	385	364	0.33
36	A"	222	210	30.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.935	0.000
C2	0.006	0.222	1.206
C3	0.006	-1.171	1.202
C4	0.007	-1.879	0.000
C5	0.006	-1.171	-1.202
C6	0.006	0.222	-1.206
N7	0.063	2.340	0.000
H8	0.011	0.765	2.151
H9	0.007	-1.707	2.150
H10	0.008	-2.967	0.000
H11	0.007	-1.707	-2.150
H12	0.011	0.765	-2.151
H13	-0.338	2.762	-0.830
H14	-0.338	2.762	0.830

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4012	2.4252	2.8142	2.4252	1.4012	1.4069	2.1577	3.4063	3.9021	3.4063	2.1577	2.0352	2.0352
C2	1.4012		1.3931	2.4226	2.7822	2.4122	2.4385	1.0900	2.1474	3.4094	3.8711	3.4008	3.2741	2.5910
C3	2.4252	1.3931		1.3951	2.4043	2.7822	3.7122	2.1565	1.0890	2.1610	3.3950	3.8721	4.4411	3.9661
C4	2.8142	2.4226	1.3951		1.3951	2.4226	4.2199	3.4087	2.1573	1.0879	2.1573	3.4087	4.7278	4.7278
C5	2.4252	2.7822	2.4043	1.3951		1.3931	3.7122	3.8721	3.3950	2.1610	1.0890	2.1565	3.9661	4.4411
C6	1.4012	2.4122	2.7822	2.4226	1.3931		2.4385	3.4008	3.8711	3.4094	2.1474	1.0900	2.5910	3.2741
N7	1.4069	2.4385	3.7122	4.2199	3.7122	2.4385		2.6666	4.5833	5.3077	4.5833	2.6666	1.0142	1.0142
H8	2.1577	1.0900	2.1565	3.4087	3.8721	3.4008	2.6666		2.4720	4.3077	4.9611	4.3020	3.6054	2.4194
H9	3.4063	2.1474	1.0890	2.1573	3.3950	3.8711	4.5833	2.4720		2.4925	4.3008	4.9611	5.3830	4.6727
H10	3.9021	3.4094	2.1610	1.0879	2.1610	3.4094	5.3077	4.3077	2.4925		2.4925	4.3077	5.7995	5.7995
H11	3.4063	3.8711	3.3950	2.1573	1.0890	2.1474	4.5833	4.9611	4.3008	2.4925		2.4720	4.6727	5.3830
H12	2.1577	3.4008	3.8721	3.4087	2.1565	1.0900	2.6666	4.3020	4.9611	4.3077	2.4720		2.4194	3.6054
H13	2.0352	3.2741	4.4411	4.7278	3.9661	2.5910	1.0142	3.6054	5.3830	5.7995	4.6727	2.4194		1.6609
H14	2.0352	2.5910	3.9661	4.7278	4.4411	3.2741	1.0142	2.4194	4.6727	5.7995	5.3830	3.6054	1.6609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.433	C1	C2	H8	119.502
C1	C6	C5	120.433	C1	C6	H12	119.502
C1	N7	H13	113.416	C1	N7	H14	113.416
C2	C1	C6	118.805	C2	C1	N7	120.544
C2	C3	C4	120.654	C2	C3	H9	119.289
C3	C2	H8	120.066	C3	C4	C5	119.017
C3	C4	H10	120.491	C4	C3	H9	120.057
C4	C5	C6	120.654	C4	C5	H11	120.057
C5	C4	H10	120.491	C5	C6	H12	120.066
C6	C1	N7	120.544	C6	C5	H11	119.289
H13	N7	H14	109.927

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)