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	hartrees
Energy at 0K	-47.993221
Energy at 298.15K	-48.001119
Nuclear repulsion energy	137.476350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3417	7.41
2	A'	3191	3082	17.61
3	A'	3162	3053	10.04
4	A'	3138	3030	13.55
5	A'	1677	1620	129.19
6	A'	1653	1596	24.07
7	A'	1519	1467	65.71
8	A'	1276	1233	60.15
9	A'	1181	1141	7.73
10	A'	1041	1006	5.96
11	A'	993	959	0.18
12	A'	981	947	1.05
13	A'	900	869	11.10
14	A'	812	785	7.31
15	A'	774	748	143.84
16	A'	685	662	13.90
17	A'	658	635	305.90
18	A'	514	496	1.18
19	A'	502	485	47.78
20	A'	220	213	5.86
21	A"	3641	3516	6.59
22	A"	3171	3062	50.57
23	A"	3144	3036	1.14
24	A"	1640	1584	5.11
25	A"	1489	1437	1.76
26	A"	1390	1342	8.64
27	A"	1339	1293	0.06
28	A"	1155	1116	1.16
29	A"	1126	1087	3.66
30	A"	1065	1028	6.44
31	A"	980	947	0.03
32	A"	847	818	0.00
33	A"	607	586	0.32
34	A"	406	393	0.46
35	A"	370	358	0.14
36	A"	253	244	25.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.923	0.000
C2	0.010	0.199	1.228
C3	0.010	-1.216	1.221
C4	0.009	-1.938	0.000
C5	0.010	-1.216	-1.221
C6	0.010	0.199	-1.228
N7	0.075	2.343	0.000
H8	0.017	0.744	2.179
H9	0.009	-1.754	2.175
H10	0.008	-3.031	0.000
H11	0.009	-1.754	-2.175
H12	0.017	0.744	-2.179
H13	-0.324	2.766	-0.838
H14	-0.324	2.766	0.838

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4258	2.4634	2.8609	2.4634	1.4258	1.4210	2.1868	3.4496	3.9547	3.4496	2.1868	2.0511	2.0511
C2	1.4258		1.4155	2.4649	2.8292	2.4567	2.4711	1.0959	2.1708	3.4564	3.9244	3.4510	3.3119	2.6177
C3	2.4634	1.4155		1.4185	2.4427	2.8292	3.7630	2.1815	1.0952	2.1879	3.4390	3.9251	4.4956	4.0146
C4	2.8609	2.4649	1.4185		1.4185	2.4649	4.2807	3.4554	2.1831	1.0938	2.1831	3.4554	4.7895	4.7895
C5	2.4634	2.8292	2.4427	1.4185		1.4155	3.7630	3.9251	3.4390	2.1879	1.0952	2.1815	4.0146	4.4956
C6	1.4258	2.4567	2.8292	2.4649	1.4155		2.4711	3.4510	3.9244	3.4564	2.1708	1.0959	2.6177	3.3119
N7	1.4210	2.4711	3.7630	4.2807	3.7630	2.4711		2.7036	4.6388	5.3744	4.6388	2.7036	1.0198	1.0198
H8	2.1868	1.0959	2.1815	3.4554	3.9251	3.4510	2.7036		2.4978	4.3591	5.0202	4.3588	3.6483	2.4508
H9	3.4496	2.1708	1.0952	2.1831	3.4390	3.9244	4.6388	2.4978		2.5227	4.3507	5.0202	5.4426	4.7257
H10	3.9547	3.4564	2.1879	1.0938	2.1879	3.4564	5.3744	4.3591	2.5227		2.5227	4.3591	5.8672	5.8672
H11	3.4496	3.9244	3.4390	2.1831	1.0952	2.1708	4.6388	5.0202	4.3507	2.5227		2.4978	4.7257	5.4426
H12	2.1868	3.4510	3.9251	3.4554	2.1815	1.0959	2.7036	4.3588	5.0202	4.3591	2.4978		2.4508	3.6483
H13	2.0511	3.3119	4.4956	4.7895	4.0146	2.6177	1.0198	3.6483	5.4426	5.8672	4.7257	2.4508		1.6757
H14	2.0511	2.6177	4.0146	4.7895	4.4956	3.3119	1.0198	2.4508	4.7257	5.8672	5.4426	3.6483	1.6757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.226	C1	C2	H8	119.701
C1	C6	C5	120.226	C1	C6	H12	119.701
C1	N7	H13	113.329	C1	N7	H14	113.329
C2	C1	C6	118.977	C2	C1	N7	120.464
C2	C3	C4	120.858	C2	C3	H9	119.128
C3	C2	H8	120.072	C3	C4	C5	118.853
C3	C4	H10	120.573	C4	C3	H9	120.014
C4	C5	C6	120.858	C4	C5	H11	120.014
C5	C4	H10	120.573	C5	C6	H12	120.072
C6	C1	N7	120.464	C6	C5	H11	119.128
H13	N7	H14	110.476

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.087
2	C	-0.300
3	C	-0.340
4	C	-0.293
5	C	-0.340
6	C	-0.300
7	N	-0.364
8	H	0.289
9	H	0.287
10	H	0.293
11	H	0.287
12	H	0.289
13	H	0.289
14	H	0.289

	x	y	z	Total
	-1.215	1.157	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	4.824	-0.046	0.000
y	-0.046	14.091	0.000
z	0.000	0.000	11.711

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)