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	hartrees
Energy at 0K	-210.011991
Energy at 298.15K
HF Energy	-209.749478
Nuclear repulsion energy	160.905905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3705	3705	51.82
2	A₁	3287	3287	0.18
3	A₁	3265	3265	7.50
4	A₁	1516	1516	6.55
5	A₁	1433	1433	4.54
6	A₁	1179	1179	2.03
7	A₁	1105	1105	8.24
8	A₁	1044	1044	30.13
9	A₁	904	904	0.22
10	A₂	830	830	0.00
11	A₂	659	659	0.00
12	A₂	621	621	0.00
13	B₁	797	797	6.44
14	B₁	717	717	168.50
15	B₁	640	640	0.01
16	B₁	443	443	80.05
17	B₂	3281	3281	8.61
18	B₂	3253	3253	3.52
19	B₂	1587	1587	5.58
20	B₂	1479	1479	7.57
21	B₂	1322	1322	1.06
22	B₂	1175	1175	2.37
23	B₂	1075	1075	26.95
24	B₂	883	883	1.36

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.125
C3	1.124	0.332
C4	-1.124	0.332
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.111	0.766
H8	-2.111	0.766
H9	1.360	-1.846
H10	-1.360	-1.846

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0044	1.3733	1.3733	2.2212	2.2212	2.1406	2.1406	3.2639	3.2639
H2	1.0044		2.1165	2.1165	3.1889	3.1889	2.5107	2.5107	4.1979	4.1979
C3	1.3733	2.1165		2.2482	1.3783	2.2583	1.0781	3.2641	2.1910	3.3036
C4	1.3733	2.1165	2.2482		2.2583	1.3783	3.2641	1.0781	3.3036	2.1910
C5	2.2212	3.1889	1.3783	2.2583		1.4234	2.2401	3.3207	1.0792	2.2439
C6	2.2212	3.1889	2.2583	1.3783	1.4234		3.3207	2.2401	2.2439	1.0792
H7	2.1406	2.5107	1.0781	3.2641	2.2401	3.3207		4.2220	2.7183	4.3439
H8	2.1406	2.5107	3.2641	1.0781	3.3207	2.2401	4.2220		4.3439	2.7183
H9	3.2639	4.1979	2.1910	3.3036	1.0792	2.2439	2.7183	4.3439		2.7192
H10	3.2639	4.1979	3.3036	2.1910	2.2439	1.0792	4.3439	2.7183	2.7192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.652	N1	C3	H7	121.195
N1	C4	C6	107.652	N1	C4	H8	121.195
H2	N1	C3	125.062	H2	N1	C4	125.062
C3	N1	C4	109.875	C3	C5	C6	107.411
C3	C5	H9	125.695	C4	C6	C5	107.411
C4	C6	H10	125.695	C5	C3	H7	131.153
C5	C6	H10	126.894	C6	C4	H8	131.153
C6	C5	H9	126.894

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)