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	hartrees
Energy at 0K	-210.137372
Energy at 298.15K	-210.143280
HF Energy	-210.137372
Nuclear repulsion energy	159.732205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3568	3554	44.76
2	A₁	3185	3173	0.12
3	A₁	3163	3150	7.54
4	A₁	1448	1442	6.07
5	A₁	1367	1362	3.59
6	A₁	1134	1130	1.66
7	A₁	1063	1059	6.23
8	A₁	1003	999	29.61
9	A₁	876	873	0.11
10	A₂	833	829	0.00
11	A₂	641	639	0.00
12	A₂	611	609	0.00
13	B₁	782	779	4.42
14	B₁	694	691	142.54
15	B₁	620	618	0.09
16	B₁	439	438	66.58
17	B₂	3179	3167	7.83
18	B₂	3151	3139	3.71
19	B₂	1521	1515	3.27
20	B₂	1399	1393	5.90
21	B₂	1269	1264	0.75
22	B₂	1125	1120	1.51
23	B₂	1033	1029	26.99
24	B₂	857	853	1.01

Atom	y (Å)	z (Å)
N1	0.000	1.130
H2	0.000	2.143
C3	1.134	0.333
C4	-1.134	0.333
C5	0.716	-0.989
C6	-0.716	-0.989
H7	2.127	0.770
H8	-2.127	0.770
H9	1.365	-1.859
H10	-1.365	-1.859

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0133	1.3859	1.3859	2.2367	2.2367	2.1567	2.1567	3.2856	3.2856
H2	1.0133		2.1357	2.1357	3.2131	3.2131	2.5312	2.5312	4.2282	4.2282
C3	1.3859	2.1357		2.2688	1.3875	2.2745	1.0840	3.2900	2.2043	3.3248
C4	1.3859	2.1357	2.2688		2.2745	1.3875	3.2900	1.0840	3.3248	2.2043
C5	2.2367	3.2131	1.3875	2.2745		1.4318	2.2551	3.3429	1.0852	2.2555
C6	2.2367	3.2131	2.2745	1.3875	1.4318		3.3429	2.2551	2.2555	1.0852
H7	2.1567	2.5312	1.0840	3.2900	2.2551	3.3429		4.2530	2.7368	4.3708
H8	2.1567	2.5312	3.2900	1.0840	3.3429	2.2551	4.2530		4.3708	2.7368
H9	3.2856	4.2282	2.2043	3.3248	1.0852	2.2555	2.7368	4.3708		2.7307
H10	3.2856	4.2282	3.3248	2.2043	2.2555	1.0852	4.3708	2.7368	2.7307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.511	N1	C3	H7	121.182
N1	C4	C6	107.511	N1	C4	H8	121.182
H2	N1	C3	125.065	H2	N1	C4	125.065
C3	N1	C4	109.870	C3	C5	C6	107.554
C3	C5	H9	125.683	C4	C6	C5	107.554
C4	C6	H10	125.683	C5	C3	H7	131.307
C5	C6	H10	126.763	C6	C4	H8	131.307
C6	C5	H9	126.763

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.302
2	H	0.214
3	C	0.037
4	C	0.037
5	C	-0.158
6	C	-0.158
7	H	0.089
8	H	0.089
9	H	0.076
10	H	0.076

<r²>	86.713
(<r²>)^1/2	9.312

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)