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	hartrees
Energy at 0K	-209.194360
Energy at 298.15K
HF Energy	-208.270754
Nuclear repulsion energy	151.784218

Atom	y (Å)	z (Å)
N1	0.000	1.237
C2	1.060	0.423
C3	-1.060	0.423
C4	0.675	-0.978
C5	-0.675	-0.978
H6	2.061	0.817
H7	-2.061	0.817
H8	1.341	-1.820
H9	-1.341	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3362	1.3362	2.3158	2.3158	2.1039	2.1039	3.3382	3.3382
C2	1.3362		2.1193	1.4529	2.2302	1.0762	3.1458	2.2605	3.2857
C3	1.3362	2.1193		2.2302	1.4529	3.1458	1.0762	3.2857	2.2605
C4	2.3158	1.4529	2.2302		1.3507	2.2675	3.2727	1.0734	2.1854
C5	2.3158	2.2302	1.4529	1.3507		3.2727	2.2675	2.1854	1.0734
H6	2.1039	1.0762	3.1458	2.2675	3.2727		4.1228	2.7328	4.3046
H7	2.1039	3.1458	1.0762	3.2727	2.2675	4.1228		4.3046	2.7328
H8	3.3382	2.2605	3.2857	1.0734	2.1854	2.7328	4.3046		2.6830
H9	3.3382	3.2857	2.2605	2.1854	1.0734	4.3046	2.7328	2.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.191	N1	C2	H6	121.033
N1	C3	C5	112.191	N1	C3	H7	121.033
C2	N1	C3	104.943	C2	C4	C5	105.337
C2	C4	H8	126.304	C3	C5	C4	105.337
C3	C5	H9	126.304	C4	C2	H6	126.776
C4	C5	H9	128.359	C5	C3	H7	126.776
C5	C4	H8	128.359

All results from a given calculation for C₄H₄N (pyrrolide radical)

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 C4H4N (pyrrolide radical)

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

States and conformations

All results from a given calculation for C₄H₄N (pyrrolide radical)