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	hartrees
Energy at 0K	-210.249043
Energy at 298.15K	-210.255144
HF Energy	-210.249043
Nuclear repulsion energy	161.302887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3675	3552	61.47
2	A₁	3264	3155	0.08
3	A₁	3243	3135	4.03
4	A₁	1503	1453	7.15
5	A₁	1418	1371	3.78
6	A₁	1175	1136	2.15
7	A₁	1093	1056	7.88
8	A₁	1035	1000	29.53
9	A₁	903	873	0.23
10	A₂	885	856	0.00
11	A₂	696	672	0.00
12	A₂	632	611	0.00
13	B₁	839	811	1.46
14	B₁	734	709	141.90
15	B₁	644	622	0.00
16	B₁	484	468	69.50
17	B₂	3259	3150	3.89
18	B₂	3232	3124	2.98
19	B₂	1577	1525	3.14
20	B₂	1451	1402	5.75
21	B₂	1318	1274	0.91
22	B₂	1159	1120	1.94
23	B₂	1070	1034	25.43
24	B₂	882	852	1.31

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.122
C3	1.122	0.331
C4	-1.122	0.331
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.107	0.762
H8	-2.107	0.762
H9	1.356	-1.842
H10	-1.356	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0032	1.3706	1.3706	2.2152	2.2152	2.1372	2.1372	3.2556	3.2556
H2	1.0032		2.1132	2.1132	3.1817	3.1817	2.5079	2.5079	4.1886	4.1886
C3	1.3706	2.1132		2.2433	1.3733	2.2525	1.0756	3.2574	2.1847	3.2948
C4	1.3706	2.1132	2.2433		2.2525	1.3733	3.2574	1.0756	3.2948	2.1847
C5	2.2152	3.1817	1.3733	2.2525		1.4210	2.2323	3.3123	1.0765	2.2387
C6	2.2152	3.1817	2.2525	1.3733	1.4210		3.3123	2.2323	2.2387	1.0765
H7	2.1372	2.5079	1.0756	3.2574	2.2323	3.3123		4.2143	2.7094	4.3322
H8	2.1372	2.5079	3.2574	1.0756	3.3123	2.2323	4.2143		4.3322	2.7094
H9	3.2556	4.1886	2.1847	3.2948	1.0765	2.2387	2.7094	4.3322		2.7115
H10	3.2556	4.1886	3.2948	2.1847	2.2387	1.0765	4.3322	2.7094	2.7115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.663	N1	C3	H7	121.297
N1	C4	C6	107.663	N1	C4	H8	121.297
H2	N1	C3	125.083	H2	N1	C4	125.083
C3	N1	C4	109.835	C3	C5	C6	107.420
C3	C5	H9	125.755	C4	C6	C5	107.420
C4	C6	H10	125.755	C5	C3	H7	131.040
C5	C6	H10	126.825	C6	C4	H8	131.040
C6	C5	H9	126.825

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/cc-pVTZ

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	-0.016
2	H	0.147
3	C	-0.135
4	C	-0.135
5	C	-0.148
6	C	-0.148
7	H	0.111
8	H	0.111
9	H	0.107
10	H	0.107

<r²>	85.374
(<r²>)^1/2	9.240

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)