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	hartrees
Energy at 0K	-209.703537
Energy at 298.15K
HF Energy	-208.831947
Nuclear repulsion energy	161.606932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3771	3551	77.42
2	A₁	3331	3137	0.33
3	A₁	3309	3115	1.78
4	A₁	1543	1453	9.42
5	A₁	1453	1368	4.97
6	A₁	1195	1125	3.23
7	A₁	1121	1055	10.22
8	A₁	1058	996	24.52
9	A₁	908	855	0.19
10	A₂	882	830	0.00
11	A₂	723	681	0.00
12	A₂	638	601	0.00
13	B₁	849	800	2.03
14	B₁	765	720	114.78
15	B₁	654	616	0.40
16	B₁	486	458	76.63
17	B₂	3323	3129	3.38
18	B₂	3299	3106	1.57
19	B₂	1620	1525	5.36
20	B₂	1506	1418	11.14
21	B₂	1333	1255	1.53
22	B₂	1194	1124	1.89
23	B₂	1096	1032	17.48
24	B₂	884	832	1.27

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.116
C3	1.118	0.330
C4	-1.118	0.330
C5	0.712	-0.978
C6	-0.712	-0.978
H7	2.101	0.765
H8	-2.101	0.765
H9	1.358	-1.839
H10	-1.358	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0005	1.3665	1.3665	2.2116	2.2116	2.1303	2.1303	3.2516	3.2516
H2	1.0005		2.1075	2.1075	3.1753	3.1753	2.4984	2.4984	4.1817	4.1817
C3	1.3665	2.1075		2.2354	1.3694	2.2487	1.0755	3.2482	2.1816	3.2909
C4	1.3665	2.1075	2.2354		2.2487	1.3694	3.2482	1.0755	3.2909	2.1816
C5	2.2116	3.1753	1.3694	2.2487		1.4232	2.2291	3.3090	1.0762	2.2412
C6	2.2116	3.1753	2.2487	1.3694	1.4232		3.3090	2.2291	2.2412	1.0762
H7	2.1303	2.4984	1.0755	3.2482	2.2291	3.3090		4.2024	2.7075	4.3293
H8	2.1303	2.4984	3.2482	1.0755	3.3090	2.2291	4.2024		4.3293	2.7075
H9	3.2516	4.1817	2.1816	3.2909	1.0762	2.2412	2.7075	4.3293		2.7157
H10	3.2516	4.1817	3.2909	2.1816	2.2412	1.0762	4.3293	2.7075	2.7157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.873	N1	C3	H7	121.009
N1	C4	C6	107.873	N1	C4	H8	121.009
H2	N1	C3	125.124	H2	N1	C4	125.124
C3	N1	C4	109.752	C3	C5	C6	107.251
C3	C5	H9	125.842	C4	C6	C5	107.251
C4	C6	H10	125.842	C5	C3	H7	131.118
C5	C6	H10	126.908	C6	C4	H8	131.118
C6	C5	H9	126.908

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)