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	hartrees
Energy at 0K	-209.632872
Energy at 298.15K
HF Energy	-208.876389
Nuclear repulsion energy	161.082588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3556	74.28
2	A₁	3312	3161	0.17
3	A₁	3290	3140	3.37
4	A₁	1535	1465	13.45
5	A₁	1445	1380	5.01
6	A₁	1186	1132	2.88
7	A₁	1109	1059	13.89
8	A₁	1050	1002	28.90
9	A₁	906	865	0.41
10	A₂	700	668	0.00
11	A₂	600	572	0.00
12	A₂	101i	96i	0.00
13	B₁	737	703	16.04
14	B₁	681	650	171.56
15	B₁	590	563	0.96
16	B₁	169	162	55.30
17	B₂	3305	3154	4.35
18	B₂	3279	3129	2.59
19	B₂	1609	1536	2.61
20	B₂	1489	1421	11.75
21	B₂	1337	1276	0.84
22	B₂	1181	1127	1.27
23	B₂	1089	1039	21.06
24	B₂	886	845	1.84

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.125
C3	1.123	0.330
C4	-1.123	0.330
C5	0.714	-0.981
C6	-0.714	-0.981
H7	2.109	0.763
H8	-2.109	0.763
H9	1.360	-1.842
H10	-1.360	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0037	1.3734	1.3734	2.2192	2.2192	2.1388	2.1388	3.2605	3.2605
H2	1.0037		2.1170	2.1170	3.1860	3.1860	2.5102	2.5102	4.1937	4.1937
C3	1.3734	2.1170		2.2453	1.3726	2.2557	1.0768	3.2600	2.1850	3.2988
C4	1.3734	2.1170	2.2453		2.2557	1.3726	3.2600	1.0768	3.2988	2.1850
C5	2.2192	3.1860	1.3726	2.2557		1.4271	2.2325	3.3170	1.0775	2.2457
C6	2.2192	3.1860	2.2557	1.3726	1.4271		3.3170	2.2325	2.2457	1.0775
H7	2.1388	2.5102	1.0768	3.2600	2.2325	3.3170		4.2171	2.7104	4.3379
H8	2.1388	2.5102	3.2600	1.0768	3.3170	2.2325	4.2171		4.3379	2.7104
H9	3.2605	4.1937	2.1850	3.2988	1.0775	2.2457	2.7104	4.3379		2.7202
H10	3.2605	4.1937	3.2988	2.1850	2.2457	1.0775	4.3379	2.7104	2.7202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.836	N1	C3	H7	121.121
N1	C4	C6	107.836	N1	C4	H8	121.121
H2	N1	C3	125.175	H2	N1	C4	125.175
C3	N1	C4	109.649	C3	C5	C6	107.340
C3	C5	H9	125.786	C4	C6	C5	107.340
C4	C6	H10	125.786	C5	C3	H7	131.044
C5	C6	H10	126.874	C6	C4	H8	131.044
C6	C5	H9	126.874

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD/TZVP

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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CCSD/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)