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	hartrees
Energy at 0K	-209.146360
Energy at 298.15K
HF Energy	-208.269234
Nuclear repulsion energy	150.642611

Atom	y (Å)	z (Å)
N1	0.000	1.250
C2	1.066	0.425
C3	-1.066	0.425
C4	0.682	-0.985
C5	-0.682	-0.985
H6	2.073	0.820
H7	-2.073	0.820
H8	1.354	-1.830
H9	-1.354	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3480	1.3480	2.3370	2.3370	2.1174	2.1174	3.3645	3.3645
C2	1.3480		2.1321	1.4613	2.2462	1.0821	3.1642	2.2734	3.3077
C3	1.3480	2.1321		2.2462	1.4613	3.1642	1.0821	3.3077	2.2734
C4	2.3370	1.4613	2.2462		1.3648	2.2791	3.2945	1.0792	2.2045
C5	2.3370	2.2462	1.4613	1.3648		3.2945	2.2791	2.2045	1.0792
H6	2.1174	1.0821	3.1642	2.2791	3.2945		4.1468	2.7464	4.3325
H7	2.1174	3.1642	1.0821	3.2945	2.2791	4.1468		4.3325	2.7464
H8	3.3645	2.2734	3.3077	1.0792	2.2045	2.7464	4.3325		2.7075
H9	3.3645	3.3077	2.2734	2.2045	1.0792	4.3325	2.7464	2.7075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.516	N1	C2	H6	120.834
N1	C3	C5	112.516	N1	C3	H7	120.834
C2	N1	C3	104.527	C2	C4	C5	105.221
C2	C4	H8	126.313	C3	C5	C4	105.221
C3	C5	H9	126.313	C4	C2	H6	126.651
C4	C5	H9	128.466	C5	C3	H7	126.651
C5	C4	H8	128.466

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

using model chemistry: CCSD(T)/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(T)/aug-cc-pVTZ

States and conformations

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