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	hartrees
Energy at 0K	-209.722193
Energy at 298.15K
HF Energy	-208.876529
Nuclear repulsion energy	161.182304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3530	74.76
2	A₁	3312	3138	0.15
3	A₁	3290	3117	3.26
4	A₁	1536	1455	13.30
5	A₁	1446	1370	5.12
6	A₁	1187	1125	2.88
7	A₁	1110	1052	14.02
8	A₁	1051	996	28.83
9	A₁	907	860	0.41
10	A₂	703	666	0.00
11	A₂	606	574	0.00
12	A₂	32	30	0.00
13	B₁	741	703	14.39
14	B₁	685	649	173.01
15	B₁	594	563	0.85
16	B₁	189	179	55.67
17	B₂	3305	3132	4.19
18	B₂	3279	3107	2.57
19	B₂	1610	1526	2.67
20	B₂	1490	1412	11.69
21	B₂	1339	1269	0.86
22	B₂	1183	1121	1.31
23	B₂	1089	1032	21.33
24	B₂	886	840	1.83

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.124
C3	1.122	0.329
C4	-1.122	0.329
C5	0.713	-0.980
C6	-0.713	-0.980
H7	2.107	0.762
H8	-2.107	0.762
H9	1.359	-1.842
H10	-1.359	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0035	1.3725	1.3725	2.2181	2.2181	2.1373	2.1373	3.2588	3.2588
H2	1.0035		2.1161	2.1161	3.1847	3.1847	2.5088	2.5088	4.1918	4.1918
C3	1.3725	2.1161		2.2434	1.3718	2.2542	1.0761	3.2576	2.1840	3.2966
C4	1.3725	2.1161	2.2434		2.2542	1.3718	3.2576	1.0761	3.2966	2.1840
C5	2.2181	3.1847	1.3718	2.2542		1.4262	2.2311	3.3148	1.0768	2.2441
C6	2.2181	3.1847	2.2542	1.3718	1.4262		3.3148	2.2311	2.2441	1.0768
H7	2.1373	2.5088	1.0761	3.2576	2.2311	3.3148		4.2140	2.7090	4.3350
H8	2.1373	2.5088	3.2576	1.0761	3.3148	2.2311	4.2140		4.3350	2.7090
H9	3.2588	4.1918	2.1840	3.2966	1.0768	2.2441	2.7090	4.3350		2.7180
H10	3.2588	4.1918	3.2966	2.1840	2.2441	1.0768	4.3350	2.7090	2.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.856	N1	C3	H7	121.112
N1	C4	C6	107.856	N1	C4	H8	121.112
H2	N1	C3	125.186	H2	N1	C4	125.186
C3	N1	C4	109.629	C3	C5	C6	107.330
C3	C5	H9	125.813	C4	C6	C5	107.330
C4	C6	H10	125.813	C5	C3	H7	131.032
C5	C6	H10	126.857	C6	C4	H8	131.032
C6	C5	H9	126.857

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/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=FULL/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)