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	hartrees
Energy at 0K	-209.608710
Energy at 298.15K
HF Energy	-208.892628
Nuclear repulsion energy	162.522424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3856	3856	92.34
2	A₁	3397	3397	0.07
3	A₁	3375	3375	1.78
4	A₁	1590	1590	12.21
5	A₁	1497	1497	5.32
6	A₁	1232	1232	3.14
7	A₁	1139	1139	15.45
8	A₁	1082	1082	28.05
9	A₁	937	937	0.51
10	A₂	942	942	0.00
11	A₂	768	768	0.00
12	A₂	652	652	0.00
13	B₁	921	921	0.12
14	B₁	794	794	158.91
15	B₁	671	671	0.04
16	B₁	508	508	82.54
17	B₂	3390	3390	2.27
18	B₂	3364	3364	2.60
19	B₂	1669	1669	3.33
20	B₂	1542	1542	8.72
21	B₂	1383	1383	1.05
22	B₂	1214	1214	1.78
23	B₂	1124	1124	21.25
24	B₂	913	913	2.08

Atom	y (Å)	z (Å)
N1	0.000	1.111
H2	0.000	2.103
C3	1.111	0.328
C4	-1.111	0.328
C5	0.709	-0.972
C6	-0.709	-0.972
H7	2.090	0.755
H8	-2.090	0.755
H9	1.352	-1.826
H10	-1.352	-1.826

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9923	1.3592	1.3592	2.2004	2.2004	2.1200	2.1200	3.2326	3.2326
H2	0.9923		2.0942	2.0942	3.1561	3.1561	2.4870	2.4870	4.1548	4.1548
C3	1.3592	2.0942		2.2223	1.3611	2.2369	1.0679	3.2294	2.1670	3.2718
C4	1.3592	2.0942	2.2223		2.2369	1.3611	3.2294	1.0679	3.2718	2.1670
C5	2.2004	3.1561	1.3611	2.2369		1.4179	2.2115	3.2890	1.0684	2.2306
C6	2.2004	3.1561	2.2369	1.3611	1.4179		3.2890	2.2115	2.2306	1.0684
H7	2.1200	2.4870	1.0679	3.2294	2.2115	3.2890		4.1798	2.6841	4.3018
H8	2.1200	2.4870	3.2294	1.0679	3.2890	2.2115	4.1798		4.3018	2.6841
H9	3.2326	4.1548	2.1670	3.2718	1.0684	2.2306	2.6841	4.3018		2.7038
H10	3.2326	4.1548	3.2718	2.1670	2.2306	1.0684	4.3018	2.6841	2.7038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.977	N1	C3	H7	121.265
N1	C4	C6	107.977	N1	C4	H8	121.265
H2	N1	C3	125.163	H2	N1	C4	125.163
C3	N1	C4	109.673	C3	C5	C6	107.186
C3	C5	H9	125.815	C4	C6	C5	107.186
C4	C6	H10	125.815	C5	C3	H7	130.758
C5	C6	H10	126.998	C6	C4	H8	130.758
C6	C5	H9	126.998

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CID/Def2TZVPP

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: CID/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)