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	hartrees
Energy at 0K	-208.064400
Energy at 298.15K
HF Energy	-207.646305
Nuclear repulsion energy	160.163599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3717	3463	76.42
2	A₁	3359	3129	0.10
3	A₁	3331	3103	3.80
4	A₁	1538	1433	6.36
5	A₁	1447	1348	10.13
6	A₁	1204	1122	0.25
7	A₁	1115	1039	17.42
8	A₁	1056	984	27.33
9	A₁	958	893	0.96
10	A₂	897	836	0.00
11	A₂	758	706	0.00
12	A₂	653	608	0.00
13	B₁	895	834	1.24
14	B₁	775	722	135.23
15	B₁	664	618	0.00
16	B₁	613	571	156.71
17	B₂	3347	3118	5.63
18	B₂	3320	3093	2.05
19	B₂	1632	1521	10.99
20	B₂	1494	1392	14.64
21	B₂	1379	1285	0.15
22	B₂	1212	1129	0.11
23	B₂	1104	1028	19.77
24	B₂	944	880	1.06

Atom	y (Å)	z (Å)
N1	0.000	1.132
H2	0.000	2.136
C3	1.133	0.328
C4	-1.133	0.328
C5	0.719	-0.983
C6	-0.719	-0.983
H7	2.122	0.750
H8	-2.122	0.750
H9	1.358	-1.849
H10	-1.358	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0046	1.3887	1.3887	2.2339	2.2339	2.1555	2.1555	3.2751	3.2751
H2	1.0046		2.1334	2.1334	3.2014	3.2014	2.5341	2.5341	4.2099	4.2099
C3	1.3887	2.1334		2.2657	1.3755	2.2696	1.0748	3.2816	2.1888	3.3083
C4	1.3887	2.1334	2.2657		2.2696	1.3755	3.2816	1.0748	3.3083	2.1888
C5	2.2339	3.2014	1.3755	2.2696		1.4384	2.2297	3.3279	1.0756	2.2503
C6	2.2339	3.2014	2.2696	1.3755	1.4384		3.3279	2.2297	2.2503	1.0756
H7	2.1555	2.5341	1.0748	3.2816	2.2297	3.3279		4.2430	2.7087	4.3430
H8	2.1555	2.5341	3.2816	1.0748	3.3279	2.2297	4.2430		4.3430	2.7087
H9	3.2751	4.2099	2.1888	3.3083	1.0756	2.2503	2.7087	4.3430		2.7162
H10	3.2751	4.2099	3.3083	2.1888	2.2503	1.0756	4.3430	2.7087	2.7162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.834	N1	C3	H7	121.566
N1	C4	C6	107.834	N1	C4	H8	121.566
H2	N1	C3	125.335	H2	N1	C4	125.335
C3	N1	C4	109.331	C3	C5	C6	107.501
C3	C5	H9	126.062	C4	C6	C5	107.501
C4	C6	H10	126.062	C5	C3	H7	130.600
C5	C6	H10	126.438	C6	C4	H8	130.600
C6	C5	H9	126.438

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)