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	hartrees
Energy at 0K	-285.889810
Energy at 298.15K	-285.897524
Nuclear repulsion energy	268.929201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3432	40.28
2	A'	3136	3119	15.51
3	A'	3110	3093	4.34
4	A'	3092	3075	20.39
5	A'	1652	1643	94.65
6	A'	1586	1578	104.29
7	A'	1509	1501	55.13
8	A'	1305	1298	75.28
9	A'	1212	1205	12.82
10	A'	1024	1018	0.39
11	A'	998	993	7.74
12	A'	966	961	1.59
13	A'	869	864	21.16
14	A'	813	808	4.48
15	A'	759	755	42.09
16	A'	700	697	40.28
17	A'	538	535	0.02
18	A'	514	511	7.21
19	A'	230	229	103.37
20	A'	208	207	228.99
21	A"	3566	3546	15.62
22	A"	3114	3097	46.02
23	A"	3092	3075	5.09
24	A"	1544	1536	6.95
25	A"	1476	1468	0.75
26	A"	1381	1374	0.01
27	A"	1300	1292	10.74
28	A"	1199	1193	3.24
29	A"	1117	1111	6.34
30	A"	1002	997	0.00
31	A"	941	935	0.00
32	A"	806	801	0.00
33	A"	639	636	0.29
34	A"	418	416	0.00
35	A"	383	381	0.00
36	A"	374	372	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.955	0.000
C2	0.000	0.220	1.218
C3	0.000	-1.182	1.212
C4	0.000	-1.900	0.000
C5	0.000	-1.182	-1.212
C6	0.000	0.220	-1.218
N7	-0.000	2.342	0.000
H8	0.000	0.760	2.167
H9	0.000	-1.718	2.163
H10	0.000	-2.990	0.000
H11	0.000	-1.718	-2.163
H12	0.000	0.760	-2.167
H13	0.000	2.865	-0.875
H14	0.000	2.865	0.875

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4232	2.4571	2.8551	2.4571	1.4232	1.3871	2.1762	3.4389	3.9453	3.4389	2.1762	2.1008	2.1008
C2	1.4232		1.4018	2.4446	2.8054	2.4366	2.4475	1.0925	2.1558	3.4330	3.8973	3.4287	3.3734	2.6679
C3	2.4571	1.4018		1.4084	2.4236	2.8054	3.7271	2.1651	1.0919	2.1764	3.4173	3.8979	4.5536	4.0615
C4	2.8551	2.4446	1.4084		1.4084	2.4446	4.2422	3.4315	2.1708	1.0902	2.1708	3.4315	4.8447	4.8447
C5	2.4571	2.8054	2.4236	1.4084		1.4018	3.7271	3.8979	3.4173	2.1764	1.0919	2.1651	4.0615	4.5536
C6	1.4232	2.4366	2.8054	2.4446	1.4018		2.4475	3.4287	3.8973	3.4330	2.1558	1.0925	2.6679	3.3734
N7	1.3871	2.4475	3.7271	4.2422	3.7271	2.4475		2.6833	4.6007	5.3324	4.6007	2.6833	1.0190	1.0190
H8	2.1762	1.0925	2.1651	3.4315	3.8979	3.4287	2.6833		2.4786	4.3318	4.9898	4.3350	3.6993	2.4701
H9	3.4389	2.1558	1.0919	2.1708	3.4173	3.8973	4.6007	2.4786		2.5095	4.3265	4.9898	5.4987	4.7610
H10	3.9453	3.4330	2.1764	1.0902	2.1764	3.4330	5.3324	4.3318	2.5095		2.5095	4.3318	5.9203	5.9203
H11	3.4389	3.8973	3.4173	2.1708	1.0919	2.1558	4.6007	4.9898	4.3265	2.5095		2.4786	4.7610	5.4987
H12	2.1762	3.4287	3.8979	3.4315	2.1651	1.0925	2.6833	4.3350	4.9898	4.3318	2.4786		2.4701	3.6993
H13	2.1008	3.3734	4.5536	4.8447	4.0615	2.6679	1.0190	3.6993	5.4987	5.9203	4.7610	2.4701		1.7493
H14	2.1008	2.6679	4.0615	4.8447	4.5536	3.3734	1.0190	2.4701	4.7610	5.9203	5.4987	3.6993	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.861	C1	C2	H8	119.197
C1	C6	C5	120.861	C1	C6	H12	119.197
C1	N7	H13	120.873	C1	N7	H14	120.873
C2	C1	C6	117.748	C2	C1	N7	121.126
C2	C3	C4	120.898	C2	C3	H9	119.125
C3	C2	H8	119.942	C3	C4	C5	118.733
C3	C4	H10	120.634	C4	C3	H9	119.976
C4	C5	C6	120.898	C4	C5	H11	119.976
C5	C4	H10	120.634	C5	C6	H12	119.942
C6	C1	N7	121.126	C6	C5	H11	119.125
H13	N7	H14	118.254

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: BLYP/3-21G

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	0.319
2	C	-0.176
3	C	-0.166
4	C	-0.178
5	C	-0.166
6	C	-0.176
7	N	-0.770
8	H	0.140
9	H	0.154
10	H	0.148
11	H	0.154
12	H	0.140
13	H	0.288
14	H	0.288

	x	y	z	Total
	0.002	2.352	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	2.477	-0.001	0.000
y	-0.001	13.569	0.000
z	0.000	0.000	10.979

<r²>	194.842
(<r²>)^1/2	13.959

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)