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	hartrees
Energy at 0K	-210.031903
Energy at 298.15K
HF Energy	-209.760903
Nuclear repulsion energy	160.923331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3699	66.78
2	A₁	3288	3288	0.18
3	A₁	3267	3267	4.26
4	A₁	1510	1510	7.52
5	A₁	1428	1428	4.23
6	A₁	1177	1177	2.32
7	A₁	1102	1102	8.18
8	A₁	1041	1041	29.02
9	A₁	901	901	0.17
10	A₂	853	853	0.00
11	A₂	678	678	0.00
12	A₂	620	620	0.00
13	B₁	820	820	2.73
14	B₁	725	725	153.89
15	B₁	640	640	0.03
16	B₁	455	455	74.16
17	B₂	3282	3282	4.67
18	B₂	3256	3256	2.88
19	B₂	1578	1578	4.16
20	B₂	1470	1470	7.05
21	B₂	1315	1315	1.11
22	B₂	1167	1167	2.30
23	B₂	1071	1071	25.68
24	B₂	880	880	1.35

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.125
C3	1.124	0.332
C4	-1.124	0.332
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.111	0.765
H8	-2.111	0.765
H9	1.359	-1.845
H10	-1.359	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0049	1.3733	1.3733	2.2207	2.2207	2.1404	2.1404	3.2624	3.2624
H2	1.0049		2.1167	2.1167	3.1889	3.1889	2.5110	2.5110	4.1969	4.1969
C3	1.3733	2.1167		2.2487	1.3783	2.2584	1.0773	3.2639	2.1900	3.3027
C4	1.3733	2.1167	2.2487		2.2584	1.3783	3.2639	1.0773	3.3027	2.1900
C5	2.2207	3.1889	1.3783	2.2584		1.4234	2.2391	3.3200	1.0782	2.2430
C6	2.2207	3.1889	2.2584	1.3783	1.4234		3.3200	2.2391	2.2430	1.0782
H7	2.1404	2.5110	1.0773	3.2639	2.2391	3.3200		4.2214	2.7167	4.3421
H8	2.1404	2.5110	3.2639	1.0773	3.3200	2.2391	4.2214		4.3421	2.7167
H9	3.2624	4.1969	2.1900	3.3027	1.0782	2.2430	2.7167	4.3421		2.7178
H10	3.2624	4.1969	3.3027	2.1900	2.2430	1.0782	4.3421	2.7167	2.7178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.621	N1	C3	H7	121.243
N1	C4	C6	107.621	N1	C4	H8	121.243
H2	N1	C3	125.043	H2	N1	C4	125.043
C3	N1	C4	109.914	C3	C5	C6	107.422
C3	C5	H9	125.688	C4	C6	C5	107.422
C4	C6	H10	125.688	C5	C3	H7	131.136
C5	C6	H10	126.890	C6	C4	H8	131.136
C6	C5	H9	126.890

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)