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	hartrees
Energy at 0K	-208.131151
Energy at 298.15K
HF Energy	-207.643938
Nuclear repulsion energy	159.091627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3622	3465	64.28
2	A₁	3270	3128	0.17
3	A₁	3243	3102	4.51
4	A₁	1493	1428	4.94
5	A₁	1401	1340	10.12
6	A₁	1167	1116	0.10
7	A₁	1086	1039	17.35
8	A₁	1027	982	23.48
9	A₁	932	892	0.75
10	A₂	827	791	0.00
11	A₂	705	675	0.00
12	A₂	626	598	0.00
13	B₁	830	794	2.02
14	B₁	732	700	136.50
15	B₁	640	613	0.14
16	B₁	566	541	136.21
17	B₂	3259	3118	6.83
18	B₂	3232	3092	1.63
19	B₂	1581	1512	9.66
20	B₂	1460	1397	18.80
21	B₂	1343	1285	0.33
22	B₂	1185	1134	0.00
23	B₂	1073	1026	15.94
24	B₂	918	878	0.85

Atom	y (Å)	z (Å)
N1	0.000	1.139
H2	0.000	2.150
C3	1.141	0.331
C4	-1.141	0.331
C5	0.723	-0.991
C6	-0.723	-0.991
H7	2.135	0.756
H8	-2.135	0.756
H9	1.366	-1.861
H10	-1.366	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0110	1.3979	1.3979	2.2491	2.2491	2.1694	2.1694	3.2970	3.2970
H2	1.0110		2.1471	2.1471	3.2229	3.2229	2.5501	2.5501	4.2378	4.2378
C3	1.3979	2.1471		2.2813	1.3861	2.2848	1.0817	3.3034	2.2041	3.3303
C4	1.3979	2.1471	2.2813		2.2848	1.3861	3.3034	1.0817	3.3303	2.2041
C5	2.2491	3.2229	1.3861	2.2848		1.4462	2.2463	3.3499	1.0826	2.2635
C6	2.2491	3.2229	2.2848	1.3861	1.4462		3.3499	2.2463	2.2635	1.0826
H7	2.1694	2.5501	1.0817	3.3034	2.2463	3.3499		4.2707	2.7283	4.3718
H8	2.1694	2.5501	3.3034	1.0817	3.3499	2.2463	4.2707		4.3718	2.7283
H9	3.2970	4.2378	2.2041	3.3303	1.0826	2.2635	2.7283	4.3718		2.7323
H10	3.2970	4.2378	3.3303	2.2041	2.2635	1.0826	4.3718	2.7283	2.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.783	N1	C3	H7	121.545
N1	C4	C6	107.783	N1	C4	H8	121.545
H2	N1	C3	125.316	H2	N1	C4	125.316
C3	N1	C4	109.368	C3	C5	C6	107.533
C3	C5	H9	126.024	C4	C6	C5	107.533
C4	C6	H10	126.024	C5	C3	H7	130.672
C5	C6	H10	126.443	C6	C4	H8	130.672
C6	C5	H9	126.443

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)