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	hartrees
Energy at 0K	-209.589612
Energy at 298.15K
HF Energy	-208.836251
Nuclear repulsion energy	159.650712

Atom	y (Å)	z (Å)
N1	0.000	1.129
H2	0.000	2.138
C3	1.132	0.335
C4	-1.132	0.335
C5	0.720	-0.991
C6	-0.720	-0.991
H7	2.128	0.774
H8	-2.128	0.774
H9	1.375	-1.861
H10	-1.375	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0093	1.3822	1.3822	2.2381	2.2381	2.1573	2.1573	3.2907	3.2907
H2	1.0093		2.1285	2.1285	3.2102	3.2102	2.5276	2.5276	4.2286	4.2286
C3	1.3822	2.1285		2.2637	1.3883	2.2775	1.0883	3.2891	2.2095	3.3330
C4	1.3822	2.1285	2.2637		2.2775	1.3883	3.2891	1.0883	3.3330	2.2095
C5	2.2381	3.2102	1.3883	2.2775		1.4399	2.2572	3.3501	1.0895	2.2689
C6	2.2381	3.2102	2.2775	1.3883	1.4399		3.3501	2.2572	2.2689	1.0895
H7	2.1573	2.5276	1.0883	3.2891	2.2572	3.3501		4.2558	2.7399	4.3834
H8	2.1573	2.5276	3.2891	1.0883	3.3501	2.2572	4.2558		4.3834	2.7399
H9	3.2907	4.2286	2.2095	3.3330	1.0895	2.2689	2.7399	4.3834		2.7509
H10	3.2907	4.2286	3.3330	2.2095	2.2689	1.0895	4.3834	2.7399	2.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.771	N1	C3	H7	121.210
N1	C4	C6	107.771	N1	C4	H8	121.210
H2	N1	C3	125.029	H2	N1	C4	125.029
C3	N1	C4	109.942	C3	C5	C6	107.258
C3	C5	H9	125.753	C4	C6	C5	107.258
C4	C6	H10	125.753	C5	C3	H7	131.018
C5	C6	H10	126.989	C6	C4	H8	131.018
C6	C5	H9	126.989

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)