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	hartrees
Energy at 0K	-207.202839
Energy at 298.15K
HF Energy	-207.100215
Nuclear repulsion energy	158.482381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3841	3841	56.88
2	A₁	3571	3571	1.95
3	A₁	3541	3541	14.36
4	A₁	1629	1629	8.90
5	A₁	1524	1524	12.78
6	A₁	1232	1232	3.77
7	A₁	1157	1157	4.86
8	A₁	1099	1099	9.65
9	A₁	928	928	0.00
10	A₂	951	951	0.00
11	A₂	758	758	0.00
12	A₂	654	654	0.00
13	B₁	910	910	1.20
14	B₁	780	780	41.58
15	B₁	651	651	7.76
16	B₁	414	414	71.63
17	B₂	3558	3558	17.40
18	B₂	3531	3531	4.37
19	B₂	1704	1704	6.36
20	B₂	1586	1586	7.77
21	B₂	1388	1388	2.27
22	B₂	1206	1206	1.12
23	B₂	1136	1136	10.24
24	B₂	917	917	0.48

Atom	y (Å)	z (Å)
N1	0.000	1.142
H2	0.000	2.182
C3	1.147	0.327
C4	-1.147	0.327
C5	0.720	-0.991
C6	-0.720	-0.991
H7	2.147	0.770
H8	-2.147	0.770
H9	1.367	-1.870
H10	-1.367	-1.870

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0402	1.4077	1.4077	2.2519	2.2519	2.1787	2.1787	3.3084	3.3084
H2	1.0402		2.1818	2.1818	3.2544	3.2544	2.5698	2.5698	4.2772	4.2772
C3	1.4077	2.1818		2.2949	1.3855	2.2859	1.0930	3.3237	2.2080	3.3393
C4	1.4077	2.1818	2.2949		2.2859	1.3855	3.3237	1.0930	3.3393	2.2080
C5	2.2519	3.2544	1.3855	2.2859		1.4404	2.2662	3.3645	1.0915	2.2650
C6	2.2519	3.2544	2.2859	1.3855	1.4404		3.3645	2.2662	2.2650	1.0915
H7	2.1787	2.5698	1.0930	3.3237	2.2662	3.3645		4.2933	2.7526	4.3951
H8	2.1787	2.5698	3.3237	1.0930	3.3645	2.2662	4.2933		4.3951	2.7526
H9	3.3084	4.2772	2.2080	3.3393	1.0915	2.2650	2.7526	4.3951		2.7345
H10	3.3084	4.2772	3.3393	2.2080	2.2650	1.0915	4.3951	2.7526	2.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.445	N1	C3	H7	120.689
N1	C4	C6	107.445	N1	C4	H8	120.689
H2	N1	C3	125.404	H2	N1	C4	125.404
C3	N1	C4	109.192	C3	C5	C6	107.959
C3	C5	H9	125.685	C4	C6	C5	107.959
C4	C6	H10	125.685	C5	C3	H7	131.867
C5	C6	H10	126.355	C6	C4	H8	131.867
C6	C5	H9	126.355

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)