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	hartrees
Energy at 0K	-47.870829
Energy at 298.15K	-47.878772
Nuclear repulsion energy	137.474095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3521	52.62
2	A'	3236	3098	19.08
3	A'	3202	3066	17.90
4	A'	3175	3040	17.57
5	A'	1689	1617	296.62
6	A'	1672	1601	8.08
7	A'	1537	1471	97.94
8	A'	1330	1273	62.11
9	A'	1199	1148	11.99
10	A'	1048	1003	6.71
11	A'	1039	995	1.11
12	A'	984	942	0.85
13	A'	940	900	20.13
14	A'	822	787	9.25
15	A'	803	769	140.37
16	A'	708	677	26.50
17	A'	525	503	4.50
18	A'	515	493	0.00
19	A'	395	378	371.00
20	A'	222	212	8.20
21	A"	3822	3660	21.71
22	A"	3211	3074	67.14
23	A"	3181	3046	0.54
24	A"	1653	1583	9.02
25	A"	1495	1432	0.49
26	A"	1422	1362	12.80
27	A"	1354	1297	0.42
28	A"	1178	1128	1.28
29	A"	1120	1072	15.69
30	A"	1023	980	0.09
31	A"	1021	978	0.00
32	A"	873	836	0.00
33	A"	607	581	0.42
34	A"	414	397	0.00
35	A"	364	348	0.01
36	A"	363	348	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.954	0.000
C2	-0.000	0.227	1.231
C3	-0.000	-1.189	1.222
C4	-0.000	-1.913	0.000
C5	-0.000	-1.189	-1.222
C6	-0.000	0.227	-1.231
N7	0.000	2.354	0.000
H8	-0.000	0.768	2.181
H9	-0.000	-1.726	2.174
H10	-0.000	-3.004	0.000
H11	-0.000	-1.726	-2.174
H12	-0.000	0.768	-2.181
H13	0.001	2.872	-0.866
H14	0.001	2.872	0.866

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4296	2.4673	2.8670	2.4673	1.4296	1.4004	2.1888	3.4512	3.9582	3.4512	2.1888	2.1046	2.1046
C2	1.4296		1.4160	2.4684	2.8323	2.4615	2.4580	1.0935	2.1687	3.4574	3.9253	3.4543	3.3757	2.6703
C3	2.4673	1.4160		1.4203	2.4443	2.8323	3.7485	2.1795	1.0931	2.1881	3.4387	3.9258	4.5669	4.0769
C4	2.8670	2.4684	1.4203		1.4203	2.4684	4.2673	3.4559	2.1825	1.0913	2.1825	3.4559	4.8628	4.8628
C5	2.4673	2.8323	2.4443	1.4203		1.4160	3.7485	3.9258	3.4387	2.1881	1.0931	2.1795	4.0769	4.5669
C6	1.4296	2.4615	2.8323	2.4684	1.4160		2.4580	3.4543	3.9253	3.4574	2.1687	1.0935	2.6703	3.3757
N7	1.4004	2.4580	3.7485	4.2673	3.7485	2.4580		2.6968	4.6235	5.3586	4.6235	2.6968	1.0092	1.0092
H8	2.1888	1.0935	2.1795	3.4559	3.9258	3.4543	2.6968		2.4939	4.3573	5.0188	4.3617	3.7030	2.4810
H9	3.4512	2.1687	1.0931	2.1825	3.4387	3.9253	4.6235	2.4939		2.5224	4.3489	5.0188	5.5125	4.7805
H10	3.9582	3.4574	2.1881	1.0913	2.1881	3.4574	5.3586	4.3573	2.5224		2.5224	4.3573	5.9398	5.9398
H11	3.4512	3.9253	3.4387	2.1825	1.0931	2.1687	4.6235	5.0188	4.3489	2.5224		2.4939	4.7805	5.5125
H12	2.1888	3.4543	3.9258	3.4559	2.1795	1.0935	2.6968	4.3617	5.0188	4.3573	2.4939		2.4810	3.7030
H13	2.1046	3.3757	4.5669	4.8628	4.0769	2.6703	1.0092	3.7030	5.5125	5.9398	4.7805	2.4810		1.7326
H14	2.1046	2.6703	4.0769	4.8628	4.5669	3.3757	1.0092	2.4810	4.7805	5.9398	5.5125	3.7030	1.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.234	C1	C2	H8	119.748
C1	C6	C5	120.234	C1	C6	H12	119.748
C1	N7	H13	120.861	C1	N7	H14	120.861
C2	C1	C6	118.837	C2	C1	N7	120.581
C2	C3	C4	120.978	C2	C3	H9	119.054
C3	C2	H8	120.018	C3	C4	C5	118.740
C3	C4	H10	120.630	C4	C3	H9	119.968
C4	C5	C6	120.978	C4	C5	H11	119.968
C5	C4	H10	120.630	C5	C6	H12	120.018
C6	C1	N7	120.581	C6	C5	H11	119.054
H13	N7	H14	118.278

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/CEP-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	-0.001
2	C	-0.307
3	C	-0.313
4	C	-0.274
5	C	-0.313
6	C	-0.307
7	N	-0.399
8	H	0.263
9	H	0.263
10	H	0.273
11	H	0.263
12	H	0.263
13	H	0.295
14	H	0.295

	x	y	z	Total
	0.003	1.961	0.000	1.961
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)