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	hartrees
Energy at 0K	-209.973445
Energy at 298.15K
HF Energy	-209.973445
Nuclear repulsion energy	160.336130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3590	3549	57.45
2	A₁	3205	3168	0.02
3	A₁	3185	3148	2.54
4	A₁	1458	1442	7.93
5	A₁	1388	1372	2.89
6	A₁	1150	1137	2.26
7	A₁	1072	1060	5.83
8	A₁	1012	1000	32.16
9	A₁	876	866	0.18
10	A₂	837	828	0.00
11	A₂	644	637	0.00
12	A₂	609	603	0.00
13	B₁	777	768	5.12
14	B₁	691	683	159.70
15	B₁	623	616	0.16
16	B₁	456	450	62.33
17	B₂	3199	3162	2.02
18	B₂	3174	3138	2.21
19	B₂	1529	1512	2.51
20	B₂	1413	1397	5.89
21	B₂	1267	1253	1.59
22	B₂	1134	1121	3.40
23	B₂	1040	1028	30.83
24	B₂	852	843	1.23

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.136
C3	1.128	0.333
C4	-1.128	0.333
C5	0.712	-0.986
C6	-0.712	-0.986
H7	2.122	0.770
H8	-2.122	0.770
H9	1.364	-1.855
H10	-1.364	-1.855

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0127	1.3775	1.3775	2.2268	2.2268	2.1508	2.1508	3.2761	3.2761
H2	1.0127		2.1269	2.1269	3.2027	3.2027	2.5233	2.5233	4.2181	4.2181
C3	1.3775	2.1269		2.2567	1.3836	2.2649	1.0851	3.2791	2.2013	3.3166
C4	1.3775	2.1269	2.2567		2.2649	1.3836	3.2791	1.0851	3.3166	2.2013
C5	2.2268	3.2027	1.3836	2.2649		1.4248	2.2519	3.3342	1.0860	2.2506
C6	2.2268	3.2027	2.2649	1.3836	1.4248		3.3342	2.2519	2.2506	1.0860
H7	2.1508	2.5233	1.0851	3.2791	2.2519	3.3342		4.2431	2.7329	4.3635
H8	2.1508	2.5233	3.2791	1.0851	3.3342	2.2519	4.2431		4.3635	2.7329
H9	3.2761	4.2181	2.2013	3.3166	1.0860	2.2506	2.7329	4.3635		2.7272
H10	3.2761	4.2181	3.3166	2.2013	2.2506	1.0860	4.3635	2.7329	2.7272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.509	N1	C3	H7	121.250
N1	C4	C6	107.509	N1	C4	H8	121.250
H2	N1	C3	125.003	H2	N1	C4	125.003
C3	N1	C4	109.994	C3	C5	C6	107.494
C3	C5	H9	125.666	C4	C6	C5	107.494
C4	C6	H10	125.666	C5	C3	H7	131.241
C5	C6	H10	126.840	C6	C4	H8	131.241
C6	C5	H9	126.840

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.121
2	H	0.235
3	C	-0.156
4	C	-0.156
5	C	-0.121
6	C	-0.121
7	H	0.109
8	H	0.109
9	H	0.112
10	H	0.112

<r²>	86.263
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)