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	hartrees
Energy at 0K	-210.150420
Energy at 298.15K
HF Energy	-210.150420
Nuclear repulsion energy	161.636839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3714	3714	85.22
2	A₁	3275	3275	0.12
3	A₁	3247	3247	0.29
4	A₁	1520	1520	12.46
5	A₁	1434	1434	3.49
6	A₁	1193	1193	3.59
7	A₁	1098	1098	10.95
8	A₁	1043	1043	26.85
9	A₁	901	901	0.35
10	A₂	921	921	0.00
11	A₂	720	720	0.00
12	A₂	633	633	0.00
13	B₁	875	875	2.27
14	B₁	751	751	147.69
15	B₁	648	648	0.00
16	B₁	510	510	81.38
17	B₂	3263	3263	1.39
18	B₂	3243	3243	0.58
19	B₂	1596	1596	2.22
20	B₂	1469	1469	6.84
21	B₂	1314	1314	1.58
22	B₂	1163	1163	3.22
23	B₂	1078	1078	22.78
24	B₂	876	876	1.57

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.330
C4	-1.118	0.330
C5	0.710	-0.978
C6	-0.710	-0.978
H7	2.103	0.763
H8	-2.103	0.763
H9	1.357	-1.838
H10	-1.357	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0039	1.3664	1.3664	2.2101	2.2101	2.1321	2.1321	3.2500	3.2500
H2	1.0039		2.1099	2.1099	3.1772	3.1772	2.5022	2.5022	4.1832	4.1832
C3	1.3664	2.1099		2.2361	1.3698	2.2475	1.0758	3.2498	2.1807	3.2902
C4	1.3664	2.1099	2.2361		2.2475	1.3698	3.2498	1.0758	3.2902	2.1807
C5	2.2101	3.1772	1.3698	2.2475		1.4199	2.2293	3.3078	1.0764	2.2390
C6	2.2101	3.1772	2.2475	1.3698	1.4199		3.3078	2.2293	2.2390	1.0764
H7	2.1321	2.5022	1.0758	3.2498	2.2293	3.3078		4.2056	2.7054	4.3285
H8	2.1321	2.5022	3.2498	1.0758	3.3078	2.2293	4.2056		4.3285	2.7054
H9	3.2500	4.1832	2.1807	3.2902	1.0764	2.2390	2.7054	4.3285		2.7146
H10	3.2500	4.1832	3.2902	2.1807	2.2390	1.0764	4.3285	2.7054	2.7146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.757	N1	C3	H7	121.169
N1	C4	C6	107.757	N1	C4	H8	121.169
H2	N1	C3	125.089	H2	N1	C4	125.089
C3	N1	C4	109.821	C3	C5	C6	107.333
C3	C5	H9	125.696	C4	C6	C5	107.333
C4	C6	H10	125.696	C5	C3	H7	131.074
C5	C6	H10	126.971	C6	C4	H8	131.074
C6	C5	H9	126.971

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.888
2	H	0.238
3	C	0.033
4	C	0.033
5	C	-0.090
6	C	-0.090
7	H	0.196
8	H	0.196
9	H	0.187
10	H	0.187

<r²>	85.228
(<r²>)^1/2	9.232

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)