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	hartrees
Energy at 0K	-210.096428
Energy at 298.15K
HF Energy	-209.792032
Nuclear repulsion energy	161.334231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3697	3697	71.00
2	A₁	3292	3292	0.04
3	A₁	3272	3272	2.53
4	A₁	1509	1509	7.82
5	A₁	1426	1426	3.81
6	A₁	1176	1176	1.93
7	A₁	1100	1100	7.14
8	A₁	1040	1040	30.05
9	A₁	902	902	0.24
10	A₂	882	882	0.00
11	A₂	697	697	0.00
12	A₂	630	630	0.00
13	B₁	841	841	1.52
14	B₁	739	739	156.34
15	B₁	646	646	0.01
16	B₁	482	482	69.11
17	B₂	3286	3286	2.19
18	B₂	3262	3262	2.36
19	B₂	1576	1576	2.64
20	B₂	1460	1460	6.89
21	B₂	1323	1323	0.90
22	B₂	1166	1166	1.97
23	B₂	1073	1073	25.17
24	B₂	881	881	1.46

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.120
C3	1.121	0.331
C4	-1.121	0.331
C5	0.710	-0.981
C6	-0.710	-0.981
H7	2.105	0.763
H8	-2.105	0.763
H9	1.356	-1.840
H10	-1.356	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0020	1.3698	1.3698	2.2154	2.2154	2.1346	2.1346	3.2537	3.2537
H2	1.0020		2.1112	2.1112	3.1809	3.1809	2.5044	2.5044	4.1855	4.1855
C3	1.3698	2.1112		2.2429	1.3749	2.2529	1.0739	3.2550	2.1837	3.2939
C4	1.3698	2.1112	2.2429		2.2529	1.3749	3.2550	1.0739	3.2939	2.1837
C5	2.2154	3.1809	1.3749	2.2529		1.4201	2.2327	3.3111	1.0747	2.2373
C6	2.2154	3.1809	2.2529	1.3749	1.4201		3.3111	2.2327	2.2373	1.0747
H7	2.1346	2.5044	1.0739	3.2550	2.2327	3.3111		4.2097	2.7083	4.3300
H8	2.1346	2.5044	3.2550	1.0739	3.3111	2.2327	4.2097		4.3300	2.7083
H9	3.2537	4.1855	2.1837	3.2939	1.0747	2.2373	2.7083	4.3300		2.7114
H10	3.2537	4.1855	3.2939	2.1837	2.2373	1.0747	4.3300	2.7083	2.7114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.638	N1	C3	H7	121.260
N1	C4	C6	107.638	N1	C4	H8	121.260
H2	N1	C3	125.048	H2	N1	C4	125.048
C3	N1	C4	109.905	C3	C5	C6	107.409
C3	C5	H9	125.670	C4	C6	C5	107.409
C4	C6	H10	125.670	C5	C3	H7	131.102
C5	C6	H10	126.921	C6	C4	H8	131.102
C6	C5	H9	126.921

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)