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	hartrees
Energy at 0K	-287.228852
Energy at 298.15K	-287.236688
Nuclear repulsion energy	269.738819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3417	8.15
2	A'	3143	3098	17.18
3	A'	3119	3074	2.69
4	A'	3101	3056	20.16
5	A'	1647	1623	122.26
6	A'	1625	1602	20.87
7	A'	1508	1487	51.69
8	A'	1296	1277	43.52
9	A'	1177	1161	7.10
10	A'	1033	1018	2.31
11	A'	982	968	0.45
12	A'	931	918	0.13
13	A'	837	825	10.65
14	A'	816	804	1.07
15	A'	733	722	72.17
16	A'	680	670	11.43
17	A'	606	598	308.66
18	A'	520	513	3.21
19	A'	490	483	48.83
20	A'	215	212	4.99
21	A"	3568	3517	7.06
22	A"	3124	3079	42.71
23	A"	3102	3057	6.05
24	A"	1602	1579	3.85
25	A"	1475	1454	1.26
26	A"	1378	1359	7.53
27	A"	1328	1309	0.01
28	A"	1156	1139	1.08
29	A"	1120	1104	2.87
30	A"	1053	1037	3.27
31	A"	903	890	0.00
32	A"	791	780	0.14
33	A"	615	606	0.30
34	A"	402	396	0.35
35	A"	372	367	0.09
36	A"	301	297	21.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.945	0.000
C2	0.003	0.223	1.214
C3	0.003	-1.176	1.208
C4	0.002	-1.889	0.000
C5	0.003	-1.176	-1.208
C6	0.003	0.223	-1.214
N7	0.070	2.344	0.000
H8	0.007	0.769	2.165
H9	-0.000	-1.714	2.163
H10	-0.000	-2.984	0.000
H11	-0.000	-1.714	-2.163
H12	0.007	0.769	-2.165
H13	-0.301	2.786	-0.841
H14	-0.301	2.786	0.841

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4127	2.4409	2.8344	2.4409	1.4127	1.4005	2.1721	3.4270	3.9285	3.4270	2.1721	2.0469	2.0469
C2	1.4127		1.3989	2.4364	2.7971	2.4284	2.4449	1.0966	2.1562	3.4286	3.8925	3.4230	3.2995	2.6077
C3	2.4409	1.3989		1.4029	2.4160	2.7971	3.7221	2.1678	1.0955	2.1740	3.4131	3.8937	4.4710	3.9905
C4	2.8344	2.4364	1.4029		1.4029	2.4364	4.2339	3.4286	2.1696	1.0941	2.1696	3.4286	4.7601	4.7601
C5	2.4409	2.7971	2.4160	1.4029		1.3989	3.7221	3.8937	3.4131	2.1740	1.0955	2.1678	3.9905	4.4710
C6	1.4127	2.4284	2.7971	2.4364	1.3989		2.4449	3.4230	3.8925	3.4286	2.1562	1.0966	2.6077	3.2995
N7	1.4005	2.4449	3.7221	4.2339	3.7221	2.4449		2.6779	4.5984	5.3279	4.5984	2.6779	1.0201	1.0201
H8	2.1721	1.0966	2.1678	3.4286	3.8937	3.4230	2.6779		2.4827	4.3324	4.9891	4.3300	3.6333	2.4319
H9	3.4270	2.1562	1.0955	2.1696	3.4131	3.8925	4.5984	2.4827		2.5078	4.3250	4.9891	5.4184	4.6991
H10	3.9285	3.4286	2.1740	1.0941	2.1740	3.4286	5.3279	4.3324	2.5078		2.5078	4.3324	5.8382	5.8382
H11	3.4270	3.8925	3.4131	2.1696	1.0955	2.1562	4.5984	4.9891	4.3250	2.5078		2.4827	4.6991	5.4184
H12	2.1721	3.4230	3.8937	3.4286	2.1678	1.0966	2.6779	4.3300	4.9891	4.3324	2.4827		2.4319	3.6333
H13	2.0469	3.2995	4.4710	4.7601	3.9905	2.6077	1.0201	3.6333	5.4184	5.8382	4.6991	2.4319		1.6829
H14	2.0469	2.6077	3.9905	4.7601	4.4710	3.2995	1.0201	2.4319	4.6991	5.8382	5.4184	3.6333	1.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.489	C1	C2	H8	119.380
C1	C6	C5	120.489	C1	C6	H12	119.380
C1	N7	H13	114.558	C1	N7	H14	114.558
C2	C1	C6	118.516	C2	C1	N7	120.706
C2	C3	C4	120.816	C2	C3	H9	119.133
C3	C2	H8	120.130	C3	C4	C5	118.873
C3	C4	H10	120.563	C4	C3	H9	120.051
C4	C5	C6	120.816	C4	C5	H11	120.051
C5	C4	H10	120.563	C5	C6	H12	120.130
C6	C1	N7	120.706	C6	C5	H11	119.133
H13	N7	H14	111.142

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.290
2	C	-0.175
3	C	-0.148
4	C	-0.145
5	C	-0.148
6	C	-0.175
7	N	-0.772
8	H	0.121
9	H	0.132
10	H	0.128
11	H	0.132
12	H	0.121
13	H	0.320
14	H	0.320

	x	y	z	Total
	-1.141	1.450	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.700	-0.100	0.000
y	-0.100	14.110	0.000
z	0.000	0.000	11.576

<r²>	193.475
(<r²>)^1/2	13.910

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)