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	hartrees
Energy at 0K	-35.480763
Energy at 298.15K	-35.486761
HF Energy	-35.480763
Nuclear repulsion energy	82.430472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3662	3536	53.82
2	A₁	3254	3142	0.29
3	A₁	3231	3120	4.53
4	A₁	1502	1451	11.18
5	A₁	1427	1378	1.18
6	A₁	1164	1124	2.35
7	A₁	1084	1047	9.27
8	A₁	1026	991	35.49
9	A₁	871	841	0.09
10	A₂	894	864	0.00
11	A₂	695	671	0.00
12	A₂	608	587	0.00
13	B₁	840	812	6.94
14	B₁	743	717	233.89
15	B₁	624	603	2.72
16	B₁	472	455	71.50
17	B₂	3246	3134	10.22
18	B₂	3217	3107	0.91
19	B₂	1570	1516	2.37
20	B₂	1442	1392	6.81
21	B₂	1283	1239	1.53
22	B₂	1148	1109	1.78
23	B₂	1056	1020	31.51
24	B₂	849	820	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.137
C3	1.137	0.326
C4	-1.137	0.326
C5	0.722	-1.015
C6	-0.722	-1.015
H7	2.133	0.768
H8	-2.133	0.768
H9	1.380	-1.884
H10	-1.380	-1.884

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0161	1.3872	1.3872	2.2544	2.2544	2.1624	2.1624	3.3061	3.3061
H2	1.0161		2.1381	2.1381	3.2334	3.2334	2.5346	2.5346	4.2507	4.2507
C3	1.3872	2.1381		2.2742	1.4038	2.2924	1.0901	3.3003	2.2232	3.3493
C4	1.3872	2.1381	2.2742		2.2924	1.4038	3.3003	1.0901	3.3493	2.2232
C5	2.2544	3.2334	1.4038	2.2924		1.4443	2.2742	3.3667	1.0896	2.2743
C6	2.2544	3.2334	2.2924	1.4038	1.4443		3.3667	2.2742	2.2743	1.0896
H7	2.1624	2.5346	1.0901	3.3003	2.2742	3.3667		4.2669	2.7572	4.4018
H8	2.1624	2.5346	3.3003	1.0901	3.3667	2.2742	4.2669		4.4018	2.7572
H9	3.3061	4.2507	2.2232	3.3493	1.0896	2.2743	2.7572	4.4018		2.7593
H10	3.3061	4.2507	3.3493	2.2232	2.2743	1.0896	4.4018	2.7572	2.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.752	N1	C3	H7	121.120
N1	C4	C6	107.752	N1	C4	H8	121.120
H2	N1	C3	124.945	H2	N1	C4	124.945
C3	N1	C4	110.111	C3	C5	C6	107.193
C3	C5	H9	125.688	C4	C6	C5	107.193
C4	C6	H10	125.688	C5	C3	H7	131.128
C5	C6	H10	127.119	C6	C4	H8	131.128
C6	C5	H9	127.119

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/CEP-31G*

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	0.072
2	H	0.321
3	C	-0.593
4	C	-0.593
5	C	-0.207
6	C	-0.207
7	H	0.282
8	H	0.282
9	H	0.322
10	H	0.322

<r²>	72.861
(<r²>)^1/2	8.536

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)