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	hartrees
Energy at 0K	-287.564867
Energy at 298.15K	-287.572767
Nuclear repulsion energy	269.015426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3643	3502	54.65
2	A₁	3229	3104	18.59
3	A₁	3198	3074	11.07
4	A₁	3178	3055	22.08
5	A₁	1685	1620	192.13
6	A₁	1662	1598	91.16
7	A₁	1532	1473	91.69
8	A₁	1330	1278	67.83
9	A₁	1216	1168	12.97
10	A₁	1045	1005	5.00
11	A₁	1007	968	4.87
12	A₁	830	798	8.91
13	A₁	538	518	0.10
14	A₂	998	960	0.00
15	A₂	851	818	0.00
16	A₂	423	407	0.00
17	A₂	351	337	0.00
18	B₁	1020	980	1.72
19	B₁	914	878	13.35
20	B₁	787	756	93.86
21	B₁	716	688	41.13
22	B₁	525	504	13.51
23	B₁	331	318	339.22
24	B₁	222	213	13.76
25	B₂	3783	3636	20.53
26	B₂	3205	3081	60.78
27	B₂	3179	3055	3.51
28	B₂	1630	1567	10.05
29	B₂	1498	1440	0.97
30	B₂	1384	1330	12.46
31	B₂	1375	1321	0.11
32	B₂	1202	1155	2.52
33	B₂	1129	1086	14.69
34	B₂	1032	992	0.00
35	B₂	637	612	0.46
36	B₂	378	364	2.70

Atom	y (Å)	z (Å)
C1	0.000	0.946
C2	1.221	0.223
C3	1.213	-1.182
C4	0.000	-1.899
C5	-1.213	-1.182
C6	-1.221	0.223
N7	0.000	2.343
H8	2.166	0.763
H9	2.160	-1.718
H10	0.000	-2.985
H11	-2.160	-1.718
H12	-2.166	0.763
H13	-0.865	2.860
H14	0.865	2.860

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4189	2.4488	2.8443	2.4488	1.4189	1.3970	2.1741	3.4294	3.9309	3.4294	2.1741	2.1009	2.1009
C2	1.4189		1.4045	2.4478	2.8103	2.4420	2.4462	1.0890	2.1562	3.4327	3.8985	3.4303	3.3627	2.6611
C3	2.4488	1.4045		1.4093	2.4264	2.8103	3.7272	2.1660	1.0882	2.1738	3.4156	3.8993	4.5448	4.0566
C4	2.8443	2.4478	1.4093		1.4093	2.4478	4.2413	3.4322	2.1675	1.0866	2.1675	3.4322	4.8368	4.8368
C5	2.4488	2.8103	2.4264	1.4093		1.4045	3.7272	3.8993	3.4156	2.1738	1.0882	2.1660	4.0566	4.5448
C6	1.4189	2.4420	2.8103	2.4478	1.4045		2.4462	3.4303	3.8985	3.4327	2.1562	1.0890	2.6611	3.3627
N7	1.3970	2.4462	3.7272	4.2413	3.7272	2.4462		2.6810	4.5994	5.3279	4.5994	2.6810	1.0083	1.0083
H8	2.1741	1.0890	2.1660	3.4322	3.8993	3.4303	2.6810		2.4814	4.3297	4.9875	4.3329	3.6862	2.4676
H9	3.4294	2.1562	1.0882	2.1675	3.4156	3.8985	4.5994	2.4814		2.5043	4.3200	4.9875	5.4875	4.7577
H10	3.9309	3.4327	2.1738	1.0866	2.1738	3.4327	5.3279	4.3297	2.5043		2.5043	4.3297	5.9091	5.9091
H11	3.4294	3.8985	3.4156	2.1675	1.0882	2.1562	4.5994	4.9875	4.3200	2.5043		2.4814	4.7577	5.4875
H12	2.1741	3.4303	3.8993	3.4322	2.1660	1.0890	2.6810	4.3329	4.9875	4.3297	2.4814		2.4676	3.6862
H13	2.1009	3.3627	4.5448	4.8368	4.0566	2.6611	1.0083	3.6862	5.4875	5.9091	4.7577	2.4676		1.7308
H14	2.1009	2.6611	4.0566	4.8368	4.5448	3.3627	1.0083	2.4676	4.7577	5.9091	5.4875	3.6862	1.7308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.304	C1	C2	H8	119.623
C1	C6	C5	120.304	C1	C6	H12	119.623
C1	N7	H13	120.877	C1	N7	H14	120.877
C2	C1	C6	118.755	C2	C1	N7	120.623
C2	C3	C4	120.906	C2	C3	H9	119.219
C3	C2	H8	120.073	C3	C4	C5	118.826
C3	C4	H10	120.587	C4	C3	H9	119.875
C4	C5	C6	120.906	C4	C5	H11	119.875
C5	C4	H10	120.587	C5	C6	H12	120.073
C6	C1	N7	120.623	C6	C5	H11	119.219
H13	N7	H14	118.245

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/LANL2DZ

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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Number	Element	Mulliken
1	C	0.461
2	C	-0.388
3	C	-0.181
4	C	-0.268
5	C	-0.181
6	C	-0.388
7	N	-0.705
8	H	0.206
9	H	0.211
10	H	0.217
11	H	0.211
12	H	0.206
13	H	0.299
14	H	0.299

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)