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	hartrees
Energy at 0K	-287.489816
Energy at 298.15K	-287.497713
HF Energy	-287.489816
Nuclear repulsion energy	270.516729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3448	7.13
2	A'	3141	3096	22.20
3	A'	3117	3072	5.20
4	A'	3099	3055	23.89
5	A'	1637	1613	110.48
6	A'	1615	1591	36.06
7	A'	1500	1479	54.71
8	A'	1282	1264	50.55
9	A'	1179	1162	8.42
10	A'	1029	1014	3.05
11	A'	991	977	1.17
12	A'	940	927	0.02
13	A'	841	829	8.32
14	A'	817	805	1.71
15	A'	734	723	68.17
16	A'	681	671	26.76
17	A'	600	592	279.60
18	A'	528	520	6.69
19	A'	490	483	54.81
20	A'	211	208	5.29
21	A"	3598	3546	6.89
22	A"	3122	3078	56.58
23	A"	3101	3056	6.39
24	A"	1590	1567	4.27
25	A"	1470	1449	1.45
26	A"	1352	1333	7.87
27	A"	1337	1318	0.12
28	A"	1159	1143	1.65
29	A"	1120	1104	2.94
30	A"	1051	1036	3.80
31	A"	919	906	0.00
32	A"	789	778	0.07
33	A"	624	615	0.32
34	A"	402	396	0.29
35	A"	378	373	0.34
36	A"	286	282	19.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.942	0.000
C2	0.002	0.222	1.211
C3	0.002	-1.173	1.205
C4	0.003	-1.885	0.000
C5	0.002	-1.173	-1.205
C6	0.002	0.222	-1.211
N7	0.070	2.340	0.000
H8	0.007	0.764	2.156
H9	0.001	-1.709	2.153
H10	0.002	-2.972	0.000
H11	0.001	-1.709	-2.153
H12	0.007	0.764	-2.156
H13	-0.295	2.778	-0.836
H14	-0.295	2.778	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4092	2.4347	2.8270	2.4347	1.4092	1.3995	2.1634	3.4152	3.9143	3.4152	2.1634	2.0392	2.0392
C2	1.4092		1.3951	2.4298	2.7900	2.4222	2.4410	1.0897	2.1480	3.4157	3.8787	3.4106	3.2888	2.6007
C3	2.4347	1.3951		1.3993	2.4101	2.7900	3.7149	2.1585	1.0888	2.1651	3.4006	3.8797	4.4576	3.9797
C4	2.8270	2.4298	1.3993		1.3993	2.4298	4.2253	3.4156	2.1604	1.0873	2.1604	3.4156	4.7466	4.7466
C5	2.4347	2.7900	2.4101	1.3993		1.3951	3.7149	3.8797	3.4006	2.1651	1.0888	2.1585	3.9797	4.4576
C6	1.4092	2.4222	2.7900	2.4298	1.3951		2.4410	3.4106	3.8787	3.4157	2.1480	1.0897	2.6007	3.2888
N7	1.3995	2.4410	3.7149	4.2253	3.7149	2.4410		2.6712	4.5862	5.3126	4.5862	2.6712	1.0124	1.0124
H8	2.1634	1.0897	2.1585	3.4156	3.8797	3.4106	2.6712		2.4730	4.3139	4.9684	4.3121	3.6196	2.4265
H9	3.4152	2.1480	1.0888	2.1604	3.4006	3.8787	4.5862	2.4730		2.4965	4.3064	4.9684	5.3996	4.6853
H10	3.9143	3.4157	2.1651	1.0873	2.1651	3.4157	5.3126	4.3139	2.4965		2.4965	4.3139	5.8182	5.8182
H11	3.4152	3.8787	3.4006	2.1604	1.0888	2.1480	4.5862	4.9684	4.3064	2.4965		2.4730	4.6853	5.3996
H12	2.1634	3.4106	3.8797	3.4156	2.1585	1.0897	2.6712	4.3121	4.9684	4.3139	2.4730		2.4265	3.6196
H13	2.0392	3.2888	4.4576	4.7466	3.9797	2.6007	1.0124	3.6196	5.3996	5.8182	4.6853	2.4265		1.6730
H14	2.0392	2.6007	3.9797	4.7466	4.4576	3.2888	1.0124	2.4265	4.6853	5.8182	5.3996	3.6196	1.6730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.499	C1	C2	H8	119.430
C1	C6	C5	120.499	C1	C6	H12	119.430
C1	N7	H13	114.149	C1	N7	H14	114.149
C2	C1	C6	118.553	C2	C1	N7	120.683
C2	C3	C4	120.739	C2	C3	H9	119.233
C3	C2	H8	120.070	C3	C4	C5	118.970
C3	C4	H10	120.515	C4	C3	H9	120.028
C4	C5	C6	120.739	C4	C5	H11	120.028
C5	C4	H10	120.515	C5	C6	H12	120.070
C6	C1	N7	120.683	C6	C5	H11	119.233
H13	N7	H14	110.849

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B97D3/6-311G**

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	0.100
2	C	-0.078
3	C	-0.094
4	C	-0.098
5	C	-0.094
6	C	-0.078
7	N	-0.463
8	H	0.077
9	H	0.081
10	H	0.079
11	H	0.081
12	H	0.077
13	H	0.205
14	H	0.205

	x	y	z	Total
	-1.022	1.468	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	4.909	-0.089	0.000
y	-0.089	14.661	0.000
z	0.000	0.000	12.150

<r²>	192.955
(<r²>)^1/2	13.891

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)