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	hartrees
Energy at 0K	-287.334496
Energy at 298.15K	-287.342391
Nuclear repulsion energy	270.763917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3452	10.90
2	A'	3126	3104	13.60
3	A'	3102	3081	2.51
4	A'	3084	3063	18.85
5	A'	1614	1603	137.31
6	A'	1596	1585	9.77
7	A'	1490	1480	56.61
8	A'	1280	1272	46.19
9	A'	1164	1156	8.20
10	A'	1025	1018	3.28
11	A'	985	978	1.02
12	A'	941	935	0.05
13	A'	849	843	7.66
14	A'	814	809	1.88
15	A'	737	732	54.97
16	A'	683	679	28.17
17	A'	581	577	256.02
18	A'	520	517	5.21
19	A'	489	485	62.57
20	A'	212	211	4.73
21	A"	3575	3550	10.21
22	A"	3107	3086	35.30
23	A"	3085	3064	5.16
24	A"	1584	1573	4.07
25	A"	1459	1449	1.42
26	A"	1355	1346	7.58
27	A"	1321	1312	0.01
28	A"	1143	1136	1.20
29	A"	1106	1098	3.59
30	A"	1039	1032	3.45
31	A"	923	916	0.00
32	A"	793	788	0.05
33	A"	614	610	0.32
34	A"	402	400	0.22
35	A"	371	368	0.07
36	A"	304	301	16.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.942	0.000
C2	0.002	0.221	1.209
C3	0.002	-1.172	1.203
C4	0.002	-1.883	0.000
C5	0.002	-1.172	-1.203
C6	0.002	0.221	-1.209
N7	0.070	2.336	0.000
H8	0.006	0.764	2.156
H9	-0.000	-1.708	2.154
H10	0.001	-2.973	0.000
H11	-0.000	-1.708	-2.154
H12	0.006	0.764	-2.156
H13	-0.287	2.781	-0.840
H14	-0.287	2.781	0.840

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4071	2.4320	2.8243	2.4320	1.4071	1.3963	2.1638	3.4145	3.9141	3.4145	2.1638	2.0428	2.0428
C2	1.4071		1.3932	2.4263	2.7851	2.4172	2.4371	1.0925	2.1483	3.4147	3.8764	3.4087	3.2915	2.6024
C3	2.4320	1.3932		1.3972	2.4060	2.7851	3.7095	2.1585	1.0913	2.1654	3.3991	3.8776	4.4593	3.9802
C4	2.8243	2.4263	1.3972		1.3972	2.4263	4.2195	3.4143	2.1606	1.0898	2.1606	3.4143	4.7477	4.7477
C5	2.4320	2.7851	2.4060	1.3972		1.3932	3.7095	3.8776	3.3991	2.1654	1.0913	2.1585	3.9802	4.4593
C6	1.4071	2.4172	2.7851	2.4263	1.3932		2.4371	3.4087	3.8764	3.4147	2.1483	1.0925	2.6024	3.2915
N7	1.3963	2.4371	3.7095	4.2195	3.7095	2.4371		2.6694	4.5826	5.3093	4.5826	2.6694	1.0155	1.0155
H8	2.1638	1.0925	2.1585	3.4143	3.8776	3.4087	2.6694		2.4726	4.3145	4.9689	4.3130	3.6239	2.4260
H9	3.4145	2.1483	1.0913	2.1606	3.3991	3.8764	4.5826	2.4726		2.4973	4.3071	4.9689	5.4035	4.6862
H10	3.9141	3.4147	2.1654	1.0898	2.1654	3.4147	5.3093	4.3145	2.4973		2.4973	4.3145	5.8217	5.8217
H11	3.4145	3.8764	3.3991	2.1606	1.0913	2.1483	4.5826	4.9689	4.3071	2.4973		2.4726	4.6862	5.4035
H12	2.1638	3.4087	3.8776	3.4143	2.1585	1.0925	2.6694	4.3130	4.9689	4.3145	2.4726		2.4260	3.6239
H13	2.0428	3.2915	4.4593	4.7477	3.9802	2.6024	1.0155	3.6239	5.4035	5.8217	4.6862	2.4260		1.6803
H14	2.0428	2.6024	3.9802	4.7477	4.4593	3.2915	1.0155	2.4260	4.6862	5.8217	5.4035	3.6239	1.6803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.569	C1	C2	H8	119.383
C1	C6	C5	120.569	C1	C6	H12	119.383
C1	N7	H13	114.860	C1	N7	H14	114.860
C2	C1	C6	118.401	C2	C1	N7	120.760
C2	C3	C4	120.802	C2	C3	H9	119.192
C3	C2	H8	120.048	C3	C4	C5	118.857
C3	C4	H10	120.572	C4	C3	H9	120.005
C4	C5	C6	120.802	C4	C5	H11	120.005
C5	C4	H10	120.572	C5	C6	H12	120.048
C6	C1	N7	120.760	C6	C5	H11	119.192
H13	N7	H14	111.653

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/cc-pVTZ

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	0.125
2	C	-0.121
3	C	-0.100
4	C	-0.125
5	C	-0.100
6	C	-0.121
7	N	-0.247
8	H	0.071
9	H	0.093
10	H	0.092
11	H	0.093
12	H	0.071
13	H	0.134
14	H	0.134

	x	y	z	Total
	-0.922	1.516	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	5.849	-0.084	0.000
y	-0.084	15.355	0.000
z	0.000	0.000	12.647

<r²>	192.828
(<r²>)^1/2	13.886

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)