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	hartrees
Energy at 0K	-210.173603
Energy at 298.15K	-210.179604
HF Energy	-210.173603
Nuclear repulsion energy	158.307643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3139	11.77
2	A'	3237	3115	4.67
3	A'	3201	3081	13.24
4	A'	3034	2920	4.44
5	A'	1627	1566	17.63
6	A'	1565	1506	8.21
7	A'	1417	1364	17.28
8	A'	1361	1310	18.16
9	A'	1303	1254	4.74
10	A'	1268	1220	9.47
11	A'	1140	1097	4.79
12	A'	1030	991	6.38
13	A'	971	934	18.10
14	A'	944	908	7.52
15	A'	844	812	0.64
16	A'	830	799	3.25
17	A"	3069	2954	3.21
18	A"	1118	1076	0.01
19	A"	954	918	8.98
20	A"	939	903	16.74
21	A"	767	738	0.34
22	A"	708	681	40.79
23	A"	529	509	14.26
24	A"	339	327	3.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.138	0.556	0.000
C2	0.000	1.164	0.000
C3	-1.188	0.230	0.000
C4	-0.480	-1.099	0.000
C5	0.844	-0.844	0.000
H6	-0.073	2.249	0.000
H7	-1.825	0.383	0.882
H8	-1.825	0.383	-0.882
H9	-0.967	-2.066	0.000
H10	1.669	-1.546	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2896	2.3485	2.3143	1.4306	2.0814	3.0957	3.0957	3.3621	2.1685
C2	1.2896		1.5110	2.3126	2.1781	1.0880	2.1720	2.1720	3.3711	3.1827
C3	2.3485	1.5110		1.5052	2.2988	2.3066	1.0986	1.0986	2.3064	3.3645
C4	2.3143	2.3126	1.5052		1.3491	3.3724	2.1863	2.1863	1.0827	2.1959
C5	1.4306	2.1781	2.2988	1.3491		3.2265	3.0672	3.0672	2.1848	1.0833
H6	2.0814	1.0880	2.3066	3.3724	3.2265		2.7073	2.7073	4.4066	4.1762
H7	3.0957	2.1720	1.0986	2.1863	3.0672	2.7073		1.7645	2.7405	4.0875
H8	3.0957	2.1720	1.0986	2.1863	3.0672	2.7073	1.7645		2.7405	4.0875
H9	3.3621	3.3711	2.3064	1.0827	2.1848	4.4066	2.7405	2.7405		2.6870
H10	2.1685	3.1827	3.3645	2.1959	1.0833	4.1762	4.0875	4.0875	2.6870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.738	N1	C2	H6	121.953
N1	C5	C4	112.695	N1	C5	H10	118.572
C2	N1	C5	106.275	C2	C3	C4	100.118
C2	C3	H7	111.694	C2	C3	H8	111.694
C3	C2	H6	124.309	C3	C4	C5	107.173
C3	C4	H9	125.260	C4	C3	H7	113.280
C4	C3	H8	113.280	C4	C5	H10	128.733
C5	C4	H9	127.567	H7	C3	H8	106.842

All results from a given calculation for C₄H₅N (3H-pyrrole)

using model chemistry: TPSSh/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	N	-0.133
2	C	-0.082
3	C	-0.401
4	C	0.037
5	C	-0.262
6	H	0.153
7	H	0.190
8	H	0.190
9	H	0.158
10	H	0.151

	x	y	z	Total
	-2.615	-0.433	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	8.837	-0.076	0.000
y	-0.076	8.397	0.000
z	0.000	0.000	5.151

<r²>	87.702
(<r²>)^1/2	9.365

All results from a given calculation for C4H5N (3H-pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (3H-pyrrole)