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	hartrees
Energy at 0K	-208.707192
Energy at 298.15K
HF Energy	-208.548770
Nuclear repulsion energy	159.761375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3625	3625	64.62
2	A₁	3322	3322	0.07
3	A₁	3296	3296	3.44
4	A₁	1490	1490	3.29
5	A₁	1407	1407	8.45
6	A₁	1167	1167	0.09
7	A₁	1103	1103	7.42
8	A₁	1034	1034	28.96
9	A₁	933	933	0.51
10	A₂	887	887	0.00
11	A₂	718	718	0.00
12	A₂	643	643	0.00
13	B₁	860	860	2.35
14	B₁	747	747	136.90
15	B₁	650	650	0.29
16	B₁	584	584	132.81
17	B₂	3312	3312	3.83
18	B₂	3285	3285	2.03
19	B₂	1575	1575	10.53
20	B₂	1439	1439	10.40
21	B₂	1341	1341	0.10
22	B₂	1181	1181	0.34
23	B₂	1071	1071	24.48
24	B₂	919	919	0.76

Atom	y (Å)	z (Å)
N1	0.000	1.134
H2	0.000	2.144
C3	1.137	0.330
C4	-1.137	0.330
C5	0.718	-0.987
C6	-0.718	-0.987
H7	2.126	0.752
H8	-2.126	0.752
H9	1.357	-1.853
H10	-1.357	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0097	1.3923	1.3923	2.2396	2.2396	2.1598	2.1598	3.2812	3.2812
H2	1.0097		2.1404	2.1404	3.2125	3.2125	2.5407	2.5407	4.2212	4.2212
C3	1.3923	2.1404		2.2735	1.3827	2.2748	1.0753	3.2897	2.1946	3.3146
C4	1.3923	2.1404	2.2735		2.2748	1.3827	3.2897	1.0753	3.3146	2.1946
C5	2.2396	3.2125	1.3827	2.2748		1.4352	2.2383	3.3334	1.0763	2.2480
C6	2.2396	3.2125	2.2748	1.3827	1.4352		3.3334	2.2383	2.2480	1.0763
H7	2.1598	2.5407	1.0753	3.2897	2.2383	3.3334		4.2516	2.7167	4.3496
H8	2.1598	2.5407	3.2897	1.0753	3.3334	2.2383	4.2516		4.3496	2.7167
H9	3.2812	4.2212	2.1946	3.3146	1.0763	2.2480	2.7167	4.3496		2.7138
H10	3.2812	4.2212	3.3146	2.1946	2.2480	1.0763	4.3496	2.7167	2.7138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.622	N1	C3	H7	121.622
N1	C4	C6	107.622	N1	C4	H8	121.622
H2	N1	C3	125.267	H2	N1	C4	125.267
C3	N1	C4	109.466	C3	C5	C6	107.645
C3	C5	H9	125.915	C4	C6	C5	107.645
C4	C6	H10	125.915	C5	C3	H7	130.756
C5	C6	H10	126.440	C6	C4	H8	130.756
C6	C5	H9	126.440

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)