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	hartrees
Energy at 0K	-208.807854
Energy at 298.15K	-208.814190
HF Energy	-208.807854
Nuclear repulsion energy	162.289452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3926	3528	83.69
2	A₁	3455	3104	0.12
3	A₁	3430	3082	10.20
4	A₁	1648	1481	15.63
5	A₁	1548	1391	7.24
6	A₁	1264	1136	2.67
7	A₁	1161	1044	25.90
8	A₁	1110	998	25.89
9	A₁	968	869	0.75
10	A₂	1000	898	0.00
11	A₂	806	724	0.00
12	A₂	679	611	0.00
13	B₁	966	868	0.43
14	B₁	830	746	137.56
15	B₁	684	615	0.12
16	B₁	484	435	120.85
17	B₂	3449	3099	14.32
18	B₂	3417	3070	4.85
19	B₂	1744	1567	9.43
20	B₂	1595	1433	10.18
21	B₂	1437	1291	1.16
22	B₂	1253	1126	1.49
23	B₂	1166	1048	18.55
24	B₂	946	850	2.59

Atom	y (Å)	z (Å)
N1	0.000	1.113
H2	0.000	2.105
C3	1.113	0.326
C4	-1.113	0.326
C5	0.713	-0.972
C6	-0.713	-0.972
H7	2.093	0.755
H8	-2.093	0.755
H9	1.356	-1.828
H10	-1.356	-1.828

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9924	1.3628	1.3628	2.2028	2.2028	2.1235	2.1235	3.2384	3.2384
H2	0.9924		2.0984	2.0984	3.1582	3.1582	2.4908	2.4908	4.1604	4.1604
C3	1.3628	2.0984		2.2258	1.3577	2.2403	1.0700	3.2346	2.1678	3.2768
C4	1.3628	2.0984	2.2258		2.2403	1.3577	3.2346	1.0700	3.2768	2.1678
C5	2.2028	3.1582	1.3577	2.2403		1.4266	2.2101	3.2950	1.0711	2.2399
C6	2.2028	3.1582	2.2403	1.3577	1.4266		3.2950	2.2101	2.2399	1.0711
H7	2.1235	2.4908	1.0700	3.2346	2.2101	3.2950		4.1862	2.6860	4.3094
H8	2.1235	2.4908	3.2346	1.0700	3.2950	2.2101	4.1862		4.3094	2.6860
H9	3.2384	4.1604	2.1678	3.2768	1.0711	2.2399	2.6860	4.3094		2.7128
H10	3.2384	4.1604	3.2768	2.1678	2.2399	1.0711	4.3094	2.6860	2.7128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.136	N1	C3	H7	121.116
N1	C4	C6	108.136	N1	C4	H8	121.116
H2	N1	C3	125.251	H2	N1	C4	125.251
C3	N1	C4	109.497	C3	C5	C6	107.116
C3	C5	H9	125.983	C4	C6	C5	107.116
C4	C6	H10	125.983	C5	C3	H7	130.748
C5	C6	H10	126.901	C6	C4	H8	130.748
C6	C5	H9	126.901

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/6-31G*

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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Number	Element	Mulliken
1	N	-0.703
2	H	0.391
3	C	0.026
4	C	0.026
5	C	-0.265
6	C	-0.265
7	H	0.203
8	H	0.203
9	H	0.192
10	H	0.192

	z	Total
	1.896	1.896
CHELPG	1.877	1.877
AIM	1.640	1.640
ESP	1.891	1.891

	x	y	z
x	2.624	0.000	0.000
y	0.000	7.215	-0.004
z	0.000	-0.004	7.432

<r²>	84.255
(<r²>)^1/2	9.179

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)