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	hartrees
Energy at 0K	-208.982151
Energy at 298.15K
HF Energy	-208.221616
Nuclear repulsion energy	149.237305

Atom	y (Å)	z (Å)
N1	0.000	1.261
C2	1.075	0.429
C3	-1.075	0.429
C4	0.690	-0.995
C5	-0.690	-0.995
H6	2.093	0.829
H7	-2.093	0.829
H8	1.369	-1.848
H9	-1.369	-1.848

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3598	1.3598	2.3590	2.3590	2.1374	2.1374	3.3981	3.3981
C2	1.3598		2.1499	1.4744	2.2670	1.0940	3.1932	2.2961	3.3407
C3	1.3598	2.1499		2.2670	1.4744	3.1932	1.0940	3.3407	2.2961
C4	2.3590	1.4744	2.2670		1.3793	2.3008	3.3268	1.0915	2.2292
C5	2.3590	2.2670	1.4744	1.3793		3.3268	2.3008	2.2292	1.0915
H6	2.1374	1.0940	3.1932	2.3008	3.3268		4.1862	2.7733	4.3769
H7	2.1374	3.1932	1.0940	3.3268	2.3008	4.1862		4.3769	2.7733
H8	3.3981	2.2961	3.3407	1.0915	2.2292	2.7733	4.3769		2.7390
H9	3.3981	3.3407	2.2961	2.2292	1.0915	4.3769	2.7733	2.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.619	N1	C2	H6	120.779
N1	C3	C5	112.619	N1	C3	H7	120.779
C2	N1	C3	104.465	C2	C4	C5	105.149
C2	C4	H8	126.329	C3	C5	C4	105.149
C3	C5	H9	126.329	C4	C2	H6	126.602
C4	C5	H9	128.522	C5	C3	H7	126.602
C5	C4	H8	128.522

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

using model chemistry: CCSD(T)=FULL/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 C4H4N (pyrrolide radical)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

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