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	hartrees
Energy at 0K	-287.492420
Energy at 298.15K	-287.500388
Nuclear repulsion energy	271.825834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3453	20.29
2	A'	3230	3090	13.02
3	A'	3207	3068	3.14
4	A'	3189	3051	19.11
5	A'	1682	1609	176.50
6	A'	1654	1582	25.32
7	A'	1541	1474	67.68
8	A'	1318	1261	62.36
9	A'	1199	1147	10.01
10	A'	1056	1010	4.33
11	A'	1002	959	0.59
12	A'	986	943	0.07
13	A'	885	846	7.48
14	A'	835	798	4.35
15	A'	760	727	77.13
16	A'	697	667	24.23
17	A'	562	537	212.97
18	A'	528	505	4.02
19	A'	500	478	118.42
20	A'	219	210	6.15
21	A"	3722	3561	18.98
22	A"	3212	3073	34.97
23	A"	3190	3052	4.76
24	A"	1655	1583	5.40
25	A"	1507	1442	0.93
26	A"	1388	1328	8.09
27	A"	1355	1297	0.00
28	A"	1177	1126	1.35
29	A"	1134	1085	5.52
30	A"	1067	1020	3.08
31	A"	967	925	0.00
32	A"	828	792	0.04
33	A"	622	595	0.33
34	A"	414	396	0.23
35	A"	375	359	0.10
36	A"	289	276	18.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.937	0.000
C2	0.003	0.221	1.204
C3	0.003	-1.168	1.199
C4	0.003	-1.877	0.000
C5	0.003	-1.168	-1.199
C6	0.003	0.221	-1.204
N7	0.059	2.326	0.000
H8	0.010	0.761	2.147
H9	0.003	-1.700	2.144
H10	0.002	-2.961	0.000
H11	0.003	-1.700	-2.144
H12	0.010	0.761	-2.147
H13	-0.275	2.778	-0.837
H14	-0.275	2.778	0.837

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4006	2.4223	2.8139	2.4223	1.4006	1.3906	2.1539	3.3990	3.8979	3.3990	2.1539	2.0414	2.0414
C2	1.4006		1.3894	2.4191	2.7753	2.4080	2.4257	1.0862	2.1393	3.4024	3.8605	3.3939	3.2835	2.5978
C3	2.4223	1.3894		1.3925	2.3970	2.7753	3.6947	2.1494	1.0853	2.1565	3.3849	3.8615	4.4490	3.9724
C4	2.8139	2.4191	1.3925		1.3925	2.4191	4.2037	3.4010	2.1516	1.0840	2.1516	3.4010	4.7378	4.7378
C5	2.4223	2.7753	2.3970	1.3925		1.3894	3.6947	3.8615	3.3849	2.1565	1.0853	2.1494	3.9724	4.4490
C6	1.4006	2.4080	2.7753	2.4191	1.3894		2.4257	3.3939	3.8605	3.4024	2.1393	1.0862	2.5978	3.2835
N7	1.3906	2.4257	3.6947	4.2037	3.6947	2.4257		2.6573	4.5623	5.2876	4.5623	2.6573	1.0081	1.0081
H8	2.1539	1.0862	2.1494	3.4010	3.8615	3.3939	2.6573		2.4612	4.2965	4.9467	4.2934	3.6130	2.4216
H9	3.3990	2.1393	1.0853	2.1516	3.3849	3.8605	4.5623	2.4612		2.4874	4.2886	4.9467	5.3873	4.6734
H10	3.8979	3.4024	2.1565	1.0840	2.1565	3.4024	5.2876	4.2965	2.4874		2.4874	4.2965	5.8063	5.8063
H11	3.3990	3.8605	3.3849	2.1516	1.0853	2.1393	4.5623	4.9467	4.2886	2.4874		2.4612	4.6734	5.3873
H12	2.1539	3.3939	3.8615	3.4010	2.1494	1.0862	2.6573	4.2934	4.9467	4.2965	2.4612		2.4216	3.6130
H13	2.0414	3.2835	4.4490	4.7378	3.9724	2.5978	1.0081	3.6130	5.3873	5.8063	4.6734	2.4216		1.6746
H14	2.0414	2.5978	3.9724	4.7378	4.4490	3.2835	1.0081	2.4216	4.6734	5.8063	5.3873	3.6130	1.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.500	C1	C2	H8	119.485
C1	C6	C5	120.500	C1	C6	H12	119.485
C1	N7	H13	115.739	C1	N7	H14	115.739
C2	C1	C6	118.546	C2	C1	N7	120.697
C2	C3	C4	120.829	C2	C3	H9	119.140
C3	C2	H8	120.014	C3	C4	C5	118.794
C3	C4	H10	120.603	C4	C3	H9	120.031
C4	C5	C6	120.829	C4	C5	H11	120.031
C5	C4	H10	120.603	C5	C6	H12	120.014
C6	C1	N7	120.697	C6	C5	H11	119.140
H13	N7	H14	112.321

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/6-31+G**

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	-0.253
2	C	0.120
3	C	-0.264
4	C	-0.143
5	C	-0.264
6	C	0.120
7	N	-0.573
8	H	0.125
9	H	0.142
10	H	0.139
11	H	0.142
12	H	0.125
13	H	0.292
14	H	0.292

	x	y	z	Total
	-0.986	1.326	0.000	1.652
CHELPG
AIM
ESP

<r²>	191.656
(<r²>)^1/2	13.844

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)