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	hartrees
Energy at 0K	-210.114091
Energy at 298.15K	-210.120308
HF Energy	-210.114091
Nuclear repulsion energy	160.013663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3696	3555	46.70
2	A₁	3308	3182	0.07
3	A₁	3279	3155	7.69
4	A₁	1512	1454	7.97
5	A₁	1438	1384	6.25
6	A₁	1178	1134	1.46
7	A₁	1117	1074	6.93
8	A₁	1050	1010	32.61
9	A₁	922	887	0.42
10	A₂	917	883	0.00
11	A₂	718	691	0.00
12	A₂	640	616	0.00
13	B₁	863	830	5.28
14	B₁	751	723	121.29
15	B₁	646	622	6.75
16	B₁	601	578	134.74
17	B₂	3300	3175	7.76
18	B₂	3266	3142	4.52
19	B₂	1600	1539	7.99
20	B₂	1466	1411	10.25
21	B₂	1346	1294	0.51
22	B₂	1192	1146	1.67
23	B₂	1089	1047	24.85
24	B₂	902	867	1.15

Atom	y (Å)	z (Å)
N1	0.000	1.130
H2	0.000	2.136
C3	1.134	0.332
C4	-1.134	0.332
C5	0.716	-0.987
C6	-0.716	-0.987
H7	2.124	0.760
H8	-2.124	0.760
H9	1.359	-1.854
H10	-1.359	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0061	1.3865	1.3865	2.2344	2.2344	2.1556	2.1556	3.2790	3.2790
H2	1.0061		2.1310	2.1310	3.2038	3.2038	2.5307	2.5307	4.2154	4.2154
C3	1.3865	2.1310		2.2674	1.3830	2.2713	1.0783	3.2852	2.1976	3.3152
C4	1.3865	2.1310	2.2674		2.2713	1.3830	3.2852	1.0783	3.3152	2.1976
C5	2.2344	3.2038	1.3830	2.2713		1.4316	2.2429	3.3333	1.0799	2.2486
C6	2.2344	3.2038	2.2713	1.3830	1.4316		3.3333	2.2429	2.2486	1.0799
H7	2.1556	2.5307	1.0783	3.2852	2.2429	3.3333		4.2470	2.7235	4.3541
H8	2.1556	2.5307	3.2852	1.0783	3.3333	2.2429	4.2470		4.3541	2.7235
H9	3.2790	4.2154	2.1976	3.3152	1.0799	2.2486	2.7235	4.3541		2.7173
H10	3.2790	4.2154	3.3152	2.1976	2.2486	1.0799	4.3541	2.7235	2.7173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.562	N1	C3	H7	121.475
N1	C4	C6	107.562	N1	C4	H8	121.475
H2	N1	C3	125.150	H2	N1	C4	125.150
C3	N1	C4	109.700	C3	C5	C6	107.588
C3	C5	H9	125.879	C4	C6	C5	107.588
C4	C6	H10	125.879	C5	C3	H7	130.963
C5	C6	H10	126.534	C6	C4	H8	130.963
C6	C5	H9	126.534

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/6-31G

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	-0.663
2	H	0.318
3	C	0.083
4	C	0.083
5	C	-0.175
6	C	-0.175
7	H	0.143
8	H	0.143
9	H	0.121
10	H	0.121

<r²>	86.109
(<r²>)^1/2	9.280

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)