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	hartrees
Energy at 0K	-208.746344
Energy at 298.15K
HF Energy	-208.746344
Nuclear repulsion energy	159.068377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3526	3362	51.46
2	A₁	3237	3087	0.05
3	A₁	3212	3062	2.90
4	A₁	1441	1374	2.57
5	A₁	1370	1306	6.35
6	A₁	1137	1084	1.12
7	A₁	1086	1035	4.16
8	A₁	1012	965	28.20
9	A₁	901	859	0.22
10	A₂	862	822	0.00
11	A₂	673	642	0.00
12	A₂	622	593	0.00
13	B₁	817	779	4.66
14	B₁	713	680	147.38
15	B₁	631	602	0.38
16	B₁	559	533	115.45
17	B₂	3227	3077	2.98
18	B₂	3201	3052	1.88
19	B₂	1526	1455	9.74
20	B₂	1396	1331	7.57
21	B₂	1287	1227	0.12
22	B₂	1148	1094	1.93
23	B₂	1042	994	29.00
24	B₂	883	842	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	-1.865
H10	-1.364	-1.865

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0193	1.3946	1.3946	2.2466	2.2466	2.1710	2.1710	3.2972	3.2972
H2	1.0193		2.1493	2.1493	3.2289	3.2289	2.5532	2.5532	4.2461	4.2461
C3	1.3946	2.1493		2.2814	1.3918	2.2839	1.0848	3.3065	2.2108	3.3334
C4	1.3946	2.1493	2.2814		2.2839	1.3918	3.3065	1.0848	3.3334	2.2108
C5	2.2466	3.2289	1.3918	2.2839		1.4374	2.2554	3.3516	1.0859	2.2584
C6	2.2466	3.2289	2.2839	1.3918	1.4374		3.3516	2.2554	2.2584	1.0859
H7	2.1710	2.5532	1.0848	3.3065	2.2554	3.3516		4.2765	2.7375	4.3774
H8	2.1710	2.5532	3.3065	1.0848	3.3516	2.2554	4.2765		4.3774	2.7375
H9	3.2972	4.2461	2.2108	3.3334	1.0859	2.2584	2.7375	4.3774		2.7282
H10	3.2972	4.2461	3.3334	2.2108	2.2584	1.0859	4.3774	2.7375	2.7282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.469	N1	C3	H7	121.740
N1	C4	C6	107.469	N1	C4	H8	121.740
H2	N1	C3	125.120	H2	N1	C4	125.120
C3	N1	C4	109.761	C3	C5	C6	107.651
C3	C5	H9	125.879	C4	C6	C5	107.651
C4	C6	H10	125.879	C5	C3	H7	130.791
C5	C6	H10	126.470	C6	C4	H8	130.791
C6	C5	H9	126.470

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>	86.867
(<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)