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	hartrees
Energy at 0K	-287.619638
Energy at 298.15K	-287.627617
HF Energy	-287.619638
Nuclear repulsion energy	270.746241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3385	6.53
2	A'	3212	3081	23.00
3	A'	3187	3057	5.01
4	A'	3169	3040	22.17
5	A'	1700	1631	88.15
6	A'	1665	1597	48.27
7	A'	1550	1487	51.52
8	A'	1315	1261	53.62
9	A'	1212	1163	7.95
10	A'	1055	1012	2.12
11	A'	1007	966	0.53
12	A'	973	934	0.15
13	A'	873	838	11.12
14	A'	831	797	2.76
15	A'	758	727	89.42
16	A'	700	671	9.01
17	A'	638	612	321.38
18	A'	528	506	2.07
19	A'	503	482	45.00
20	A'	222	213	5.22
21	A"	3629	3481	5.84
22	A"	3193	3063	55.99
23	A"	3170	3041	7.12
24	A"	1643	1577	4.20
25	A"	1517	1456	1.67
26	A"	1383	1327	6.97
27	A"	1377	1321	1.01
28	A"	1190	1141	1.41
29	A"	1150	1104	2.57
30	A"	1077	1033	3.08
31	A"	947	909	0.00
32	A"	825	792	0.12
33	A"	625	600	0.27
34	A"	412	395	0.37
35	A"	373	357	0.08
36	A"	291	279	23.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.940	0.000
C2	0.004	0.222	1.211
C3	0.004	-1.174	1.205
C4	0.003	-1.885	0.000
C5	0.004	-1.174	-1.205
C6	0.004	0.222	-1.211
N7	0.064	2.342	0.000
H8	0.011	0.763	2.155
H9	0.003	-1.708	2.153
H10	0.000	-2.972	0.000
H11	0.003	-1.708	-2.153
H12	0.011	0.763	-2.155
H13	-0.306	2.780	-0.836
H14	-0.306	2.780	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4075	2.4332	2.8253	2.4332	1.4075	1.4032	2.1625	3.4122	3.9116	3.4122	2.1625	2.0447	2.0447
C2	1.4075		1.3959	2.4302	2.7898	2.4212	2.4419	1.0886	2.1472	3.4154	3.8774	3.4090	3.2910	2.6039
C3	2.4332	1.3959		1.3992	2.4097	2.7898	3.7169	2.1575	1.0877	2.1641	3.3996	3.8784	4.4607	3.9833
C4	2.8253	2.4302	1.3992		1.3992	2.4302	4.2276	3.4144	2.1599	1.0863	2.1599	3.4144	4.7498	4.7498
C5	2.4332	2.7898	2.4097	1.3992		1.3959	3.7169	3.8784	3.3996	2.1641	1.0877	2.1575	3.9833	4.4607
C6	1.4075	2.4212	2.7898	2.4302	1.3959		2.4419	3.4090	3.8774	3.4154	2.1472	1.0886	2.6039	3.2910
N7	1.4032	2.4419	3.7169	4.2276	3.7169	2.4419		2.6721	4.5864	5.3138	4.5864	2.6721	1.0143	1.0143
H8	2.1625	1.0886	2.1575	3.4144	3.8784	3.4090	2.6721		2.4706	4.3119	4.9660	4.3104	3.6220	2.4308
H9	3.4122	2.1472	1.0877	2.1599	3.3996	3.8774	4.5864	2.4706		2.4963	4.3052	4.9660	5.4008	4.6870
H10	3.9116	3.4154	2.1641	1.0863	2.1641	3.4154	5.3138	4.3119	2.4963		2.4963	4.3119	5.8203	5.8203
H11	3.4122	3.8774	3.3996	2.1599	1.0877	2.1472	4.5864	4.9660	4.3052	2.4963		2.4706	4.6870	5.4008
H12	2.1625	3.4090	3.8784	3.4144	2.1575	1.0886	2.6721	4.3104	4.9660	4.3119	2.4706		2.4308	3.6220
H13	2.0447	3.2910	4.4607	4.7498	3.9833	2.6039	1.0143	3.6220	5.4008	5.8203	4.6870	2.4308		1.6728
H14	2.0447	2.6039	3.9833	4.7498	4.4607	3.2910	1.0143	2.4308	4.6870	5.8203	5.4008	3.6220	1.6728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.438	C1	C2	H8	119.524
C1	C6	C5	120.438	C1	C6	H12	119.524
C1	N7	H13	114.562	C1	N7	H14	114.562
C2	C1	C6	118.654	C2	C1	N7	120.637
C2	C3	C4	120.793	C2	C3	H9	119.148
C3	C2	H8	120.038	C3	C4	C5	118.884
C3	C4	H10	120.558	C4	C3	H9	120.058
C4	C5	C6	120.793	C4	C5	H11	120.058
C5	C4	H10	120.558	C5	C6	H12	120.038
C6	C1	N7	120.637	C6	C5	H11	119.148
H13	N7	H14	111.094

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: TPSSh/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	0.296
2	C	-0.198
3	C	-0.163
4	C	-0.168
5	C	-0.163
6	C	-0.198
7	N	-0.804
8	H	0.144
9	H	0.152
10	H	0.149
11	H	0.152
12	H	0.144
13	H	0.329
14	H	0.329

	x	y	z	Total
	-1.184	1.270	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	3.673	-0.106	0.000
y	-0.106	13.720	0.000
z	0.000	0.000	11.376

<r²>	192.269
(<r²>)^1/2	13.866

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)