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	hartrees
Energy at 0K	-285.706458
Energy at 298.15K	-285.714536
HF Energy	-285.706458
Nuclear repulsion energy	271.652429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3472	61.92
2	A'	3246	3126	8.62
3	A'	3219	3101	3.52
4	A'	3202	3084	15.11
5	A'	1701	1638	138.72
6	A'	1672	1611	109.77
7	A'	1567	1510	80.88
8	A'	1365	1315	63.99
9	A'	1249	1203	13.22
10	A'	1069	1030	1.54
11	A'	1036	998	6.00
12	A'	1028	990	2.80
13	A'	926	892	31.86
14	A'	851	820	6.35
15	A'	801	772	64.25
16	A'	731	704	54.64
17	A'	557	536	0.01
18	A'	539	519	4.83
19	A'	331	319	354.46
20	A'	228	220	21.26
21	A"	3725	3588	29.38
22	A"	3223	3105	29.11
23	A"	3203	3085	2.31
24	A"	1630	1570	9.13
25	A"	1530	1474	1.68
26	A"	1419	1367	0.18
27	A"	1364	1314	14.41
28	A"	1232	1187	3.47
29	A"	1156	1114	8.76
30	A"	1044	1005	0.04
31	A"	1001	964	0.00
32	A"	852	821	0.00
33	A"	660	636	0.36
34	A"	434	418	0.00
35	A"	387	373	3.19
36	A"	382	368	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.939	0.000
C2	0.005	0.218	1.205
C3	0.005	-1.173	1.201
C4	0.004	-1.882	0.000
C5	0.005	-1.173	-1.201
C6	0.005	0.218	-1.205
N7	0.042	2.338	0.000
H8	0.015	0.756	2.148
H9	0.006	-1.706	2.146
H10	0.003	-2.966	0.000
H11	0.006	-1.706	-2.146
H12	0.015	0.756	-2.148
H13	-0.257	2.808	-0.853
H14	-0.257	2.808	0.853

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4044	2.4297	2.8209	2.4297	1.4044	1.3999	2.1554	3.4066	3.9045	3.4066	2.1554	2.0713	2.0713
C2	1.4044		1.3909	2.4210	2.7795	2.4103	2.4393	1.0854	2.1421	3.4039	3.8647	3.3957	3.3188	2.6275
C3	2.4297	1.3909		1.3948	2.4025	2.7795	3.7114	2.1488	1.0853	2.1578	3.3900	3.8648	4.4877	4.0052
C4	2.8209	2.4210	1.3948		1.3948	2.4210	4.2205	3.4018	2.1536	1.0836	2.1536	3.4018	4.7743	4.7743
C5	2.4297	2.7795	2.4025	1.3948		1.3909	3.7114	3.8648	3.3900	2.1578	1.0853	2.1488	4.0052	4.4877
C6	1.4044	2.4103	2.7795	2.4210	1.3909		2.4393	3.3957	3.8647	3.4039	2.1421	1.0854	2.6275	3.3188
N7	1.3999	2.4393	3.7114	4.2205	3.7114	2.4393		2.6677	4.5791	5.3041	4.5791	2.6677	1.0184	1.0184
H8	2.1554	1.0854	2.1488	3.4018	3.8648	3.3957	2.6677		2.4625	4.2969	4.9501	4.2953	3.6452	2.4417
H9	3.4066	2.1421	1.0853	2.1536	3.3900	3.8647	4.5791	2.4625		2.4886	4.2929	4.9501	5.4265	4.7037
H10	3.9045	3.4039	2.1578	1.0836	2.1578	3.4039	5.3041	4.2969	2.4886		2.4886	4.2969	5.8423	5.8423
H11	3.4066	3.8647	3.3900	2.1536	1.0853	2.1421	4.5791	4.9501	4.2929	2.4886		2.4625	4.7037	5.4265
H12	2.1554	3.3957	3.8648	3.4018	2.1488	1.0854	2.6677	4.2953	4.9501	4.2969	2.4625		2.4417	3.6452
H13	2.0713	3.3188	4.4877	4.7743	4.0052	2.6275	1.0184	3.6452	5.4265	5.8423	4.7037	2.4417		1.7056
H14	2.0713	2.6275	4.0052	4.7743	4.4877	3.3188	1.0184	2.4417	4.7037	5.8423	5.4265	3.6452	1.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.734	C1	C2	H8	119.371
C1	C6	C5	120.734	C1	C6	H12	119.371
C1	N7	H13	116.970	C1	N7	H14	116.970
C2	C1	C6	118.211	C2	C1	N7	120.881
C2	C3	C4	120.706	C2	C3	H9	119.273
C3	C2	H8	119.892	C3	C4	C5	118.908
C3	C4	H10	120.546	C4	C3	H9	120.021
C4	C5	C6	120.706	C4	C5	H11	120.021
C5	C4	H10	120.546	C5	C6	H12	119.892
C6	C1	N7	120.881	C6	C5	H11	119.273
H13	N7	H14	113.729

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HSEh1PBE/3-21G

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	0.332
2	C	-0.226
3	C	-0.218
4	C	-0.238
5	C	-0.218
6	C	-0.226
7	N	-0.877
8	H	0.198
9	H	0.212
10	H	0.206
11	H	0.212
12	H	0.198
13	H	0.324
14	H	0.324

	x	y	z	Total
	-0.003	2.198	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	2.442	0.001	0.000
y	0.001	12.885	0.000
z	0.000	0.000	10.569

<r²>	191.252
(<r²>)^1/2	13.829

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)