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	hartrees
Energy at 0K	-209.935800
Energy at 298.15K
HF Energy	-209.704877
Nuclear repulsion energy	160.840046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3693	3503	58.23
2	A₁	3312	3142	0.08
3	A₁	3291	3122	5.82
4	A₁	1532	1453	8.28
5	A₁	1453	1379	5.17
6	A₁	1187	1126	2.23
7	A₁	1117	1060	7.04
8	A₁	1055	1001	26.71
9	A₁	904	857	0.17
10	A₂	848	805	0.00
11	A₂	666	632	0.00
12	A₂	623	591	0.00
13	B₁	808	767	8.56
14	B₁	729	692	123.12
15	B₁	642	609	1.29
16	B₁	445	423	80.74
17	B₂	3307	3137	6.72
18	B₂	3279	3111	2.95
19	B₂	1604	1522	5.01
20	B₂	1490	1413	9.05
21	B₂	1333	1265	1.65
22	B₂	1184	1123	2.27
23	B₂	1089	1033	22.36
24	B₂	881	836	1.26

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.131
C3	1.124	0.331
C4	-1.124	0.331
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.113	0.765
H8	-2.113	0.765
H9	1.361	-1.850
H10	-1.361	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0076	1.3753	1.3753	2.2251	2.2251	2.1434	2.1434	3.2698	3.2698
H2	1.0076		2.1221	2.1221	3.1959	3.1959	2.5163	2.5163	4.2070	4.2070
C3	1.3753	2.1221		2.2483	1.3775	2.2604	1.0801	3.2664	2.1938	3.3063
C4	1.3753	2.1221	2.2483		2.2604	1.3775	3.2664	1.0801	3.3063	2.1938
C5	2.2251	3.1959	1.3775	2.2604		1.4286	2.2397	3.3248	1.0806	2.2485
C6	2.2251	3.1959	2.2604	1.3775	1.4286		3.3248	2.2397	2.2485	1.0806
H7	2.1434	2.5163	1.0801	3.2664	2.2397	3.3248		4.2265	2.7210	4.3481
H8	2.1434	2.5163	3.2664	1.0801	3.3248	2.2397	4.2265		4.3481	2.7210
H9	3.2698	4.2070	2.1938	3.3063	1.0806	2.2485	2.7210	4.3481		2.7215
H10	3.2698	4.2070	3.3063	2.1938	2.2485	1.0806	4.3481	2.7210	2.7215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.867	N1	C3	H7	121.139
N1	C4	C6	107.867	N1	C4	H8	121.139
H2	N1	C3	125.175	H2	N1	C4	125.175
C3	N1	C4	109.649	C3	C5	C6	107.309
C3	C5	H9	125.947	C4	C6	C5	107.309
C4	C6	H10	125.947	C5	C3	H7	130.995
C5	C6	H10	126.744	C6	C4	H8	130.995
C6	C5	H9	126.744

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)