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	hartrees
Energy at 0K	-209.992105
Energy at 298.15K
HF Energy	-209.992105
Nuclear repulsion energy	161.737459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3718	3718	72.93
2	A₁	3282	3282	0.02
3	A₁	3262	3262	1.80
4	A₁	1518	1518	10.18
5	A₁	1439	1439	3.00
6	A₁	1193	1193	3.00
7	A₁	1103	1103	8.17
8	A₁	1044	1044	28.94
9	A₁	902	902	0.21
10	A₂	897	897	0.00
11	A₂	707	707	0.00
12	A₂	632	632	0.00
13	B₁	855	855	0.52
14	B₁	740	740	163.05
15	B₁	649	649	0.09
16	B₁	508	508	71.95
17	B₂	3276	3276	1.46
18	B₂	3250	3250	2.13
19	B₂	1589	1589	1.81
20	B₂	1474	1474	5.51
21	B₂	1315	1315	1.82
22	B₂	1169	1169	3.79
23	B₂	1076	1076	25.95
24	B₂	875	875	1.55

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.117
C3	1.117	0.331
C4	-1.117	0.331
C5	0.708	-0.978
C6	-0.708	-0.978
H7	2.103	0.764
H8	-2.103	0.764
H9	1.357	-1.839
H10	-1.357	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0030	1.3636	1.3636	2.2081	2.2081	2.1322	2.1322	3.2496	3.2496
H2	1.0030		2.1061	2.1061	3.1744	3.1744	2.5008	2.5008	4.1820	4.1820
C3	1.3636	2.1061		2.2333	1.3709	2.2458	1.0775	3.2489	2.1834	3.2904
C4	1.3636	2.1061	2.2333		2.2458	1.3709	3.2489	1.0775	3.2904	2.1834
C5	2.2081	3.1744	1.3709	2.2458		1.4168	2.2314	3.3074	1.0781	2.2376
C6	2.2081	3.1744	2.2458	1.3709	1.4168		3.3074	2.2314	2.2376	1.0781
H7	2.1322	2.5008	1.0775	3.2489	2.2314	3.3074		4.2066	2.7081	4.3299
H8	2.1322	2.5008	3.2489	1.0775	3.3074	2.2314	4.2066		4.3299	2.7081
H9	3.2496	4.1820	2.1834	3.2904	1.0781	2.2376	2.7081	4.3299		2.7134
H10	3.2496	4.1820	3.2904	2.1834	2.2376	1.0781	4.3299	2.7081	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.704	N1	C3	H7	121.278
N1	C4	C6	107.704	N1	C4	H8	121.278
H2	N1	C3	125.029	H2	N1	C4	125.029
C3	N1	C4	109.942	C3	C5	C6	107.325
C3	C5	H9	125.712	C4	C6	C5	107.325
C4	C6	H10	125.712	C5	C3	H7	131.018
C5	C6	H10	126.963	C6	C4	H8	131.018
C6	C5	H9	126.963

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBE1PBE/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	-0.856
2	H	0.146
3	C	0.098
4	C	0.098
5	C	0.003
6	C	0.003
7	H	0.131
8	H	0.131
9	H	0.123
10	H	0.123

<r²>	85.058
(<r²>)^1/2	9.223

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)