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	hartrees
Energy at 0K	-209.793590
Energy at 298.15K
HF Energy	-208.883287
Nuclear repulsion energy	160.739003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3702	3511
2	A₁	3279	3110
3	A₁	3257	3090
4	A₁	1507	1430
5	A₁	1422	1349
6	A₁	1166	1106
7	A₁	1094	1038
8	A₁	1032	979
9	A₁	889	843
10	A₂	855	811
11	A₂	689	654
12	A₂	615	584
13	B₁	825	783
14	B₁	732	694
15	B₁	634	601
16	B₁	438	416
17	B₂	3272	3104
18	B₂	3246	3079
19	B₂	1571	1491
20	B₂	1464	1388
21	B₂	1309	1242
22	B₂	1158	1099
23	B₂	1065	1011
24	B₂	868	823

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.126
C3	1.125	0.332
C4	-1.125	0.332
C5	0.714	-0.985
C6	-0.714	-0.985
H7	2.111	0.766
H8	-2.111	0.766
H9	1.363	-1.845
H10	-1.363	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0028	1.3749	1.3749	2.2251	2.2251	2.1408	2.1408	3.2659	3.2659
H2	1.0028		2.1169	2.1169	3.1912	3.1912	2.5110	2.5110	4.1982	4.1982
C3	1.3749	2.1169		2.2498	1.3795	2.2620	1.0770	3.2646	2.1904	3.3062
C4	1.3749	2.1169	2.2498		2.2620	1.3795	3.2646	1.0770	3.3062	2.1904
C5	2.2251	3.1912	1.3795	2.2620		1.4283	2.2393	3.3233	1.0777	2.2483
C6	2.2251	3.1912	2.2620	1.3795	1.4283		3.3233	2.2393	2.2483	1.0777
H7	2.1408	2.5110	1.0770	3.2646	2.2393	3.3233		4.2216	2.7158	4.3455
H8	2.1408	2.5110	3.2646	1.0770	3.3233	2.2393	4.2216		4.3455	2.7158
H9	3.2659	4.1982	2.1904	3.3062	1.0777	2.2483	2.7158	4.3455		2.7259
H10	3.2659	4.1982	3.3062	2.1904	2.2483	1.0777	4.3455	2.7158	2.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.773	N1	C3	H7	121.176
N1	C4	C6	107.773	N1	C4	H8	121.176
H2	N1	C3	125.096	H2	N1	C4	125.096
C3	N1	C4	109.809	C3	C5	C6	107.322
C3	C5	H9	125.663	C4	C6	C5	107.322
C4	C6	H10	125.663	C5	C3	H7	131.051
C5	C6	H10	127.015	C6	C4	H8	131.051
C6	C5	H9	127.015

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD(T)/cc-pVTZ

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: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)