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	hartrees
Energy at 0K	-207.331665
Energy at 298.15K
HF Energy	-207.331665
Nuclear repulsion energy	159.361176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3855	3400	64.50
2	A₁	3587	3164	3.17
3	A₁	3556	3137	20.61
4	A₁	1645	1451	7.46
5	A₁	1554	1371	11.69
6	A₁	1257	1109	4.86
7	A₁	1164	1027	3.15
8	A₁	1109	978	12.01
9	A₁	933	823	0.00
10	A₂	962	849	0.00
11	A₂	763	673	0.00
12	A₂	660	582	0.00
13	B₁	916	808	1.14
14	B₁	783	691	49.99
15	B₁	659	581	8.28
16	B₁	453	400	74.16
17	B₂	3573	3152	26.86
18	B₂	3545	3127	5.64
19	B₂	1732	1528	9.35
20	B₂	1607	1417	6.64
21	B₂	1385	1222	2.80
22	B₂	1210	1067	2.09
23	B₂	1144	1009	14.28
24	B₂	919	811	0.50

Atom	y (Å)	z (Å)
N1	0.000	1.135
H2	0.000	2.173
C3	1.140	0.326
C4	-1.140	0.326
C5	0.715	-0.986
C6	-0.715	-0.986
H7	2.138	0.767
H8	-2.138	0.767
H9	1.361	-1.863
H10	-1.361	-1.863

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0383	1.3981	1.3981	2.2377	2.2377	2.1695	2.1695	3.2924	3.2924
H2	1.0383		2.1709	2.1709	3.2386	3.2386	2.5591	2.5591	4.2596	4.2596
C3	1.3981	2.1709		2.2805	1.3785	2.2719	1.0909	3.3078	2.2001	3.3236
C4	1.3981	2.1709	2.2805		2.2719	1.3785	3.3078	1.0909	3.3236	2.2001
C5	2.2377	3.2386	1.3785	2.2719		1.4301	2.2573	3.3482	1.0896	2.2536
C6	2.2377	3.2386	2.2719	1.3785	1.4301		3.3482	2.2573	2.2536	1.0896
H7	2.1695	2.5591	1.0909	3.3078	2.2573	3.3482		4.2761	2.7425	4.3769
H8	2.1695	2.5591	3.3078	1.0909	3.3482	2.2573	4.2761		4.3769	2.7425
H9	3.2924	4.2596	2.2001	3.3236	1.0896	2.2536	2.7425	4.3769		2.7212
H10	3.2924	4.2596	3.3236	2.2001	2.2536	1.0896	4.3769	2.7425	2.7212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.393	N1	C3	H7	120.799
N1	C4	C6	107.393	N1	C4	H8	120.799
H2	N1	C3	125.358	H2	N1	C4	125.358
C3	N1	C4	109.284	C3	C5	C6	107.965
C3	C5	H9	125.701	C4	C6	C5	107.965
C4	C6	H10	125.701	C5	C3	H7	131.808
C5	C6	H10	126.335	C6	C4	H8	131.808
C6	C5	H9	126.335

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	N	-0.260
2	H	0.229
3	C	-0.028
4	C	-0.028
5	C	-0.122
6	C	-0.122
7	H	0.087
8	H	0.087
9	H	0.079
10	H	0.079

<r²>	85.482
(<r²>)^1/2	9.246

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)