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	hartrees
Energy at 0K	-208.129126
Energy at 298.15K
HF Energy	-207.644541
Nuclear repulsion energy	159.309522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3654	3654	66.51
2	A₁	3303	3303	0.15
3	A₁	3276	3276	4.30
4	A₁	1504	1504	4.90
5	A₁	1409	1409	11.00
6	A₁	1174	1174	0.04
7	A₁	1094	1094	16.53
8	A₁	1034	1034	24.31
9	A₁	937	937	0.71
10	A₂	821	821	0.00
11	A₂	703	703	0.00
12	A₂	625	625	0.00
13	B₁	827	827	2.91
14	B₁	734	734	142.06
15	B₁	645	645	0.00
16	B₁	578	578	134.22
17	B₂	3292	3292	6.11
18	B₂	3265	3265	1.69
19	B₂	1591	1591	10.26
20	B₂	1466	1466	16.27
21	B₂	1353	1353	0.25
22	B₂	1191	1191	0.02
23	B₂	1079	1079	18.31
24	B₂	923	923	0.87

Atom	y (Å)	z (Å)
N1	0.000	1.137
H2	0.000	2.146
C3	1.139	0.331
C4	-1.139	0.331
C5	0.722	-0.990
C6	-0.722	-0.990
H7	2.132	0.755
H8	-2.132	0.755
H9	1.363	-1.858
H10	-1.363	-1.858

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0088	1.3959	1.3959	2.2462	2.2462	2.1656	2.1656	3.2916	3.2916
H2	1.0088		2.1432	2.1432	3.2179	3.2179	2.5453	2.5453	4.2305	4.2305
C3	1.3959	2.1432		2.2788	1.3851	2.2822	1.0792	3.2985	2.2010	3.3254
C4	1.3959	2.1432	2.2788		2.2822	1.3851	3.2985	1.0792	3.3254	2.2010
C5	2.2462	3.2179	1.3851	2.2822		1.4438	2.2433	3.3449	1.0800	2.2591
C6	2.2462	3.2179	2.2822	1.3851	1.4438		3.3449	2.2433	2.2591	1.0800
H7	2.1656	2.5453	1.0792	3.2985	2.2433	3.3449		4.2633	2.7245	4.3644
H8	2.1656	2.5453	3.2985	1.0792	3.3449	2.2433	4.2633		4.3644	2.7245
H9	3.2916	4.2305	2.2010	3.3254	1.0800	2.2591	2.7245	4.3644		2.7268
H10	3.2916	4.2305	3.3254	2.2010	2.2591	1.0800	4.3644	2.7245	2.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.747	N1	C3	H7	121.554
N1	C4	C6	107.747	N1	C4	H8	121.554
H2	N1	C3	125.289	H2	N1	C4	125.289
C3	N1	C4	109.422	C3	C5	C6	107.542
C3	C5	H9	126.019	C4	C6	C5	107.542
C4	C6	H10	126.019	C5	C3	H7	130.699
C5	C6	H10	126.439	C6	C4	H8	130.699
C6	C5	H9	126.439

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=FULL/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: MP3=FULL/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)