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	hartrees
Energy at 0K	-287.554639
Energy at 298.15K	-287.562491
Nuclear repulsion energy	269.494223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3437	6.76
2	A'	3110	3098	19.77
3	A'	3087	3075	4.47
4	A'	3070	3058	22.16
5	A'	1619	1612	84.62
6	A'	1588	1581	54.17
7	A'	1484	1478	52.09
8	A'	1262	1257	52.68
9	A'	1170	1165	8.85
10	A'	1016	1012	2.68
11	A'	982	978	1.66
12	A'	935	931	0.03
13	A'	838	835	7.09
14	A'	806	803	1.88
15	A'	731	729	64.27
16	A'	679	676	24.34
17	A'	588	585	277.72
18	A'	523	521	9.24
19	A'	490	488	55.52
20	A'	213	212	4.75
21	A"	3543	3530	6.06
22	A"	3092	3080	50.10
23	A"	3070	3058	6.64
24	A"	1564	1557	4.15
25	A"	1456	1450	1.65
26	A"	1332	1326	0.16
27	A"	1319	1314	7.24
28	A"	1153	1148	1.87
29	A"	1108	1104	3.21
30	A"	1036	1032	3.26
31	A"	912	909	0.01
32	A"	786	783	0.06
33	A"	620	617	0.32
34	A"	403	401	0.29
35	A"	373	371	0.37
36	A"	283	282	18.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.945	0.000
C2	0.002	0.221	1.215
C3	0.002	-1.178	1.209
C4	0.002	-1.892	0.000
C5	0.002	-1.178	-1.209
C6	0.002	0.221	-1.215
N7	0.071	2.351	0.000
H8	0.007	0.764	2.163
H9	0.000	-1.715	2.159
H10	0.001	-2.982	0.000
H11	0.000	-1.715	-2.159
H12	0.007	0.764	-2.163
H13	-0.289	2.797	-0.841
H14	-0.289	2.797	0.841

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4142	2.4436	2.8370	2.4436	1.4142	1.4073	2.1707	3.4262	3.9270	3.4262	2.1707	2.0542	2.0542
C2	1.4142		1.3999	2.4378	2.7993	2.4302	2.4524	1.0924	2.1544	3.4261	3.8906	3.4215	3.3082	2.6184
C3	2.4436	1.3999		1.4039	2.4181	2.7993	3.7311	2.1642	1.0913	2.1712	3.4109	3.8917	4.4821	4.0027
C4	2.8370	2.4378	1.4039		1.4039	2.4378	4.2431	3.4254	2.1666	1.0900	2.1666	3.4254	4.7723	4.7723
C5	2.4436	2.7993	2.4181	1.4039		1.3999	3.7311	3.8917	3.4109	2.1712	1.0913	2.1642	4.0027	4.4821
C6	1.4142	2.4302	2.7993	2.4378	1.3999		2.4524	3.4215	3.8906	3.4261	2.1544	1.0924	2.6184	3.3082
N7	1.4073	2.4524	3.7311	4.2431	3.7311	2.4524		2.6833	4.6040	5.3330	4.6040	2.6833	1.0177	1.0177
H8	2.1707	1.0924	2.1642	3.4254	3.8917	3.4215	2.6833		2.4791	4.3257	4.9830	4.3263	3.6393	2.4427
H9	3.4262	2.1544	1.0913	2.1666	3.4109	3.8906	4.6040	2.4791		2.5036	4.3188	4.9830	5.4260	4.7092
H10	3.9270	3.4261	2.1712	1.0900	2.1712	3.4261	5.3330	4.3257	2.5036		2.5036	4.3257	5.8466	5.8466
H11	3.4262	3.8906	3.4109	2.1666	1.0913	2.1544	4.6040	4.9830	4.3188	2.5036		2.4791	4.7092	5.4260
H12	2.1707	3.4215	3.8917	3.4254	2.1642	1.0924	2.6833	4.3263	4.9830	4.3257	2.4791		2.4427	3.6393
H13	2.0542	3.3082	4.4821	4.7723	4.0027	2.6184	1.0177	3.6393	5.4260	5.8466	4.7092	2.4427		1.6822
H14	2.0542	2.6184	4.0027	4.7723	4.4821	3.3082	1.0177	2.4427	4.7092	5.8466	5.4260	3.6393	1.6822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.528	C1	C2	H8	119.440
C1	C6	C5	120.528	C1	C6	H12	119.440
C1	N7	H13	114.847	C1	N7	H14	114.847
C2	C1	C6	118.451	C2	C1	N7	120.731
C2	C3	C4	120.791	C2	C3	H9	119.203
C3	C2	H8	120.030	C3	C4	C5	118.909
C3	C4	H10	120.545	C4	C3	H9	120.006
C4	C5	C6	120.791	C4	C5	H11	120.006
C5	C4	H10	120.545	C5	C6	H12	120.030
C6	C1	N7	120.731	C6	C5	H11	119.203
H13	N7	H14	111.474

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.083
2	C	-0.072
3	C	-0.095
4	C	-0.093
5	C	-0.095
6	C	-0.072
7	N	-0.436
8	H	0.074
9	H	0.079
10	H	0.077
11	H	0.079
12	H	0.074
13	H	0.198
14	H	0.198

	x	y	z	Total
	-0.999	1.481	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	4.894	-0.098	0.000
y	-0.098	14.864	0.000
z	0.000	0.000	12.273

<r²>	194.610
(<r²>)^1/2	13.950

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)