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	hartrees
Energy at 0K	-209.746080
Energy at 298.15K
HF Energy	-208.881897
Nuclear repulsion energy	161.219531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3738	3565	77.71
2	A₁	3294	3141	0.09
3	A₁	3272	3121	1.98
4	A₁	1529	1458	12.98
5	A₁	1440	1374	4.12
6	A₁	1183	1128	2.87
7	A₁	1102	1051	12.28
8	A₁	1044	996	27.44
9	A₁	903	862	0.30
10	A₂	893	851	0.00
11	A₂	719	686	0.00
12	A₂	626	597	0.00
13	B₁	864	824	0.16
14	B₁	748	713	159.05
15	B₁	642	612	0.00
16	B₁	456	435	76.05
17	B₂	3287	3135	2.28
18	B₂	3261	3110	2.36
19	B₂	1600	1526	1.72
20	B₂	1480	1411	9.59
21	B₂	1332	1270	0.99
22	B₂	1173	1119	1.69
23	B₂	1083	1032	19.50
24	B₂	873	833	1.69

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.121
C3	1.121	0.330
C4	-1.121	0.330
C5	0.714	-0.980
C6	-0.714	-0.980
H7	2.107	0.764
H8	-2.107	0.764
H9	1.361	-1.841
H10	-1.361	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0021	1.3706	1.3706	2.2168	2.2168	2.1363	2.1363	3.2575	3.2575
H2	1.0021		2.1125	2.1125	3.1820	3.1820	2.5057	2.5057	4.1889	4.1889
C3	1.3706	2.1125		2.2424	1.3724	2.2547	1.0766	3.2568	2.1843	3.2980
C4	1.3706	2.1125	2.2424		2.2547	1.3724	3.2568	1.0766	3.2980	2.1843
C5	2.2168	3.1820	1.3724	2.2547		1.4271	2.2321	3.3159	1.0772	2.2463
C6	2.2168	3.1820	2.2547	1.3724	1.4271		3.3159	2.2321	2.2463	1.0772
H7	2.1363	2.5057	1.0766	3.2568	2.2321	3.3159		4.2132	2.7091	4.3372
H8	2.1363	2.5057	3.2568	1.0766	3.3159	2.2321	4.2132		4.3372	2.7091
H9	3.2575	4.1889	2.1843	3.2980	1.0772	2.2463	2.7091	4.3372		2.7228
H10	3.2575	4.1889	3.2980	2.1843	2.2463	1.0772	4.3372	2.7091	2.7228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.833	N1	C3	H7	121.136
N1	C4	C6	107.833	N1	C4	H8	121.136
H2	N1	C3	125.113	H2	N1	C4	125.113
C3	N1	C4	109.774	C3	C5	C6	107.280
C3	C5	H9	125.745	C4	C6	C5	107.280
C4	C6	H10	125.745	C5	C3	H7	131.031
C5	C6	H10	126.974	C6	C4	H8	131.031
C6	C5	H9	126.974

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)