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	hartrees
Energy at 0K	-209.857152
Energy at 298.15K
HF Energy	-208.887878
Nuclear repulsion energy	161.876944

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.113
C3	1.117	0.329
C4	-1.117	0.329
C5	0.710	-0.976
C6	-0.710	-0.976
H7	2.099	0.760
H8	-2.099	0.760
H9	1.355	-1.833
H10	-1.355	-1.833

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9987	1.3654	1.3654	2.2075	2.2075	2.1288	2.1288	3.2440	3.2440
H2	0.9987		2.1047	2.1047	3.1695	3.1695	2.4974	2.4974	4.1723	4.1723
C3	1.3654	2.1047		2.2341	1.3673	2.2450	1.0725	3.2449	2.1754	3.2842
C4	1.3654	2.1047	2.2341		2.2450	1.3673	3.2449	1.0725	3.2842	2.1754
C5	2.2075	3.1695	1.3673	2.2450		1.4193	2.2237	3.3020	1.0729	2.2354
C6	2.2075	3.1695	2.2450	1.3673	1.4193		3.3020	2.2237	2.2354	1.0729
H7	2.1288	2.4974	1.0725	3.2449	2.2237	3.3020		4.1983	2.6980	4.3192
H8	2.1288	2.4974	3.2449	1.0725	3.3020	2.2237	4.1983		4.3192	2.6980
H9	3.2440	4.1723	2.1754	3.2842	1.0729	2.2354	2.6980	4.3192		2.7098
H10	3.2440	4.1723	3.2842	2.1754	2.2354	1.0729	4.3192	2.6980	2.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.768	N1	C3	H7	121.206
N1	C4	C6	107.768	N1	C4	H8	121.206
H2	N1	C3	125.103	H2	N1	C4	125.103
C3	N1	C4	109.795	C3	C5	C6	107.335
C3	C5	H9	125.693	C4	C6	C5	107.335
C4	C6	H10	125.693	C5	C3	H7	131.026
C5	C6	H10	126.972	C6	C4	H8	131.026
C6	C5	H9	126.972

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)