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	hartrees
Energy at 0K	-208.746344
Energy at 298.15K	-208.752413
HF Energy	-208.746344
Nuclear repulsion energy	159.064133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3526	3494	51.50
2	A₁	3237	3207	0.06
3	A₁	3211	3182	2.88
4	A₁	1441	1428	2.64
5	A₁	1370	1357	6.33
6	A₁	1137	1126	1.11
7	A₁	1085	1075	4.35
8	A₁	1012	1002	28.02
9	A₁	901	893	0.22
10	A₂	862	855	0.00
11	A₂	674	668	0.00
12	A₂	622	616	0.00
13	B₁	818	810	4.50
14	B₁	713	707	147.65
15	B₁	631	625	0.33
16	B₁	559	553	115.40
17	B₂	3226	3197	3.05
18	B₂	3201	3172	1.82
19	B₂	1526	1512	9.64
20	B₂	1396	1383	7.70
21	B₂	1287	1275	0.11
22	B₂	1148	1137	1.89
23	B₂	1043	1033	28.98
24	B₂	883	875	0.50

Atom	y (Å)	z (Å)
N1	0.000	1.136
H2	0.000	2.156
C3	1.141	0.334
C4	-1.141	0.334
C5	0.719	-0.992
C6	-0.719	-0.992
H7	2.138	0.760
H8	-2.138	0.760
H9	1.364	-1.866
H10	-1.364	-1.866

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0193	1.3947	1.3947	2.2466	2.2466	2.1713	2.1713	3.2973	3.2973
H2	1.0193		2.1494	2.1494	3.2288	3.2288	2.5535	2.5535	4.2463	4.2463
C3	1.3947	2.1494		2.2814	1.3915	2.2840	1.0849	3.3067	2.2109	3.3334
C4	1.3947	2.1494	2.2814		2.2840	1.3915	3.3067	1.0849	3.3334	2.2109
C5	2.2466	3.2288	1.3915	2.2840		1.4380	2.2550	3.3518	1.0859	2.2587
C6	2.2466	3.2288	2.2840	1.3915	1.4380		3.3518	2.2550	2.2587	1.0859
H7	2.1713	2.5535	1.0849	3.3067	2.2550	3.3518		4.2768	2.7376	4.3773
H8	2.1713	2.5535	3.3067	1.0849	3.3518	2.2550	4.2768		4.3773	2.7376
H9	3.2973	4.2463	2.2109	3.3334	1.0859	2.2587	2.7376	4.3773		2.7278
H10	3.2973	4.2463	3.3334	2.2109	2.2587	1.0859	4.3773	2.7376	2.7278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.479	N1	C3	H7	121.749
N1	C4	C6	107.479	N1	C4	H8	121.749
H2	N1	C3	125.122	H2	N1	C4	125.122
C3	N1	C4	109.755	C3	C5	C6	107.643
C3	C5	H9	125.920	C4	C6	C5	107.643
C4	C6	H10	125.920	C5	C3	H7	130.772
C5	C6	H10	126.437	C6	C4	H8	130.772
C6	C5	H9	126.437

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.664
2	H	0.324
3	C	0.039
4	C	0.039
5	C	-0.254
6	C	-0.254
7	H	0.206
8	H	0.206
9	H	0.179
10	H	0.179

<r²>	86.871
(<r²>)^1/2	9.320

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)