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	hartrees
Energy at 0K	-287.228852
Energy at 298.15K	-287.236693
HF Energy	-287.228852
Nuclear repulsion energy	269.731710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3409	8.17
2	A'	3142	3090	17.29
3	A'	3118	3067	2.44
4	A'	3100	3049	20.29
5	A'	1647	1620	123.28
6	A'	1626	1599	19.81
7	A'	1508	1483	51.87
8	A'	1296	1275	43.50
9	A'	1177	1158	6.99
10	A'	1033	1016	2.35
11	A'	982	965	0.45
12	A'	932	916	0.12
13	A'	837	824	10.64
14	A'	816	803	1.09
15	A'	733	721	72.44
16	A'	680	669	11.09
17	A'	607	597	309.62
18	A'	520	511	3.04
19	A'	490	482	48.31
20	A'	215	212	4.90
21	A"	3568	3509	7.07
22	A"	3123	3072	42.37
23	A"	3101	3049	6.36
24	A"	1602	1576	3.84
25	A"	1475	1451	1.23
26	A"	1379	1356	7.57
27	A"	1327	1306	0.01
28	A"	1156	1137	1.08
29	A"	1121	1103	2.84
30	A"	1052	1035	3.32
31	A"	904	889	0.00
32	A"	792	779	0.14
33	A"	615	605	0.30
34	A"	402	396	0.37
35	A"	372	366	0.05
36	A"	304	299	21.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.945	0.000
C2	0.003	0.223	1.215
C3	0.003	-1.177	1.209
C4	0.002	-1.890	0.000
C5	0.003	-1.177	-1.209
C6	0.003	0.223	-1.215
N7	0.068	2.345	0.000
H8	0.008	0.769	2.166
H9	0.000	-1.714	2.163
H10	-0.000	-2.985	0.000
H11	0.000	-1.714	-2.163
H12	0.008	0.769	-2.166
H13	-0.299	2.788	-0.842
H14	-0.299	2.788	0.842

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4132	2.4419	2.8352	2.4419	1.4132	1.4015	2.1731	3.4282	3.9295	3.4282	2.1731	2.0489	2.0489
C2	1.4132		1.3998	2.4376	2.7990	2.4299	2.4460	1.0967	2.1572	3.4300	3.8946	3.4247	3.3019	2.6097
C3	2.4419	1.3998		1.4038	2.4178	2.7990	3.7239	2.1685	1.0956	2.1748	3.4150	3.8956	4.4741	3.9933
C4	2.8352	2.4376	1.4038		1.4038	2.4376	4.2357	3.4298	2.1706	1.0943	2.1706	3.4298	4.7631	4.7631
C5	2.4419	2.7990	2.4178	1.4038		1.3998	3.7239	3.8956	3.4150	2.1748	1.0956	2.1685	3.9933	4.4741
C6	1.4132	2.4299	2.7990	2.4376	1.3998		2.4460	3.4247	3.8946	3.4300	2.1572	1.0967	2.6097	3.3019
N7	1.4015	2.4460	3.7239	4.2357	3.7239	2.4460		2.6792	4.6004	5.3299	4.6004	2.6792	1.0200	1.0200
H8	2.1731	1.0967	2.1685	3.4298	3.8956	3.4247	2.6792		2.4836	4.3338	4.9912	4.3320	3.6358	2.4339
H9	3.4282	2.1572	1.0956	2.1706	3.4150	3.8946	4.6004	2.4836		2.5088	4.3270	4.9912	5.4218	4.7021
H10	3.9295	3.4300	2.1748	1.0943	2.1748	3.4300	5.3299	4.3338	2.5088		2.5088	4.3338	5.8415	5.8415
H11	3.4282	3.8946	3.4150	2.1706	1.0956	2.1572	4.6004	4.9912	4.3270	2.5088		2.4836	4.7021	5.4218
H12	2.1731	3.4247	3.8956	3.4298	2.1685	1.0967	2.6792	4.3320	4.9912	4.3338	2.4836		2.4339	3.6358
H13	2.0489	3.3019	4.4741	4.7631	3.9933	2.6097	1.0200	3.6358	5.4218	5.8415	4.7021	2.4339		1.6839
H14	2.0489	2.6097	3.9933	4.7631	4.4741	3.3019	1.0200	2.4339	4.7021	5.8415	5.4218	3.6358	1.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.470	C1	C2	H8	119.417
C1	C6	C5	120.470	C1	C6	H12	119.417
C1	N7	H13	114.672	C1	N7	H14	114.672
C2	C1	C6	118.565	C2	C1	N7	120.682
C2	C3	C4	120.799	C2	C3	H9	119.144
C3	C2	H8	120.112	C3	C4	C5	118.898
C3	C4	H10	120.551	C4	C3	H9	120.057
C4	C5	C6	120.799	C4	C5	H11	120.057
C5	C4	H10	120.551	C5	C6	H12	120.112
C6	C1	N7	120.682	C6	C5	H11	119.144
H13	N7	H14	111.262

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBEultrafine/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
	-1.140	1.452	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	3.700	-0.100	0.002
y	-0.100	14.111	0.000
z	0.002	0.000	11.576

<r²>	193.482
(<r²>)^1/2	13.910

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)