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	hartrees
Energy at 0K	-209.749021
Energy at 298.15K
HF Energy	-208.891714
Nuclear repulsion energy	161.440340

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.117
C3	1.119	0.331
C4	-1.119	0.331
C5	0.712	-0.980
C6	-0.712	-0.980
H7	2.103	0.762
H8	-2.103	0.762
H9	1.359	-1.838
H10	-1.359	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9998	1.3680	1.3680	2.2147	2.2147	2.1332	2.1332	3.2535	3.2535
H2	0.9998		2.1082	2.1082	3.1777	3.1777	2.5020	2.5020	4.1827	4.1827
C3	1.3680	2.1082		2.2383	1.3721	2.2517	1.0748	3.2514	2.1824	3.2936
C4	1.3680	2.1082	2.2383		2.2517	1.3721	3.2514	1.0748	3.2936	2.1824
C5	2.2147	3.1777	1.3721	2.2517		1.4240	2.2296	3.3108	1.0754	2.2423
C6	2.2147	3.1777	2.2517	1.3721	1.4240		3.3108	2.2296	2.2423	1.0754
H7	2.1332	2.5020	1.0748	3.2514	2.2296	3.3108		4.2068	2.7052	4.3307
H8	2.1332	2.5020	3.2514	1.0748	3.3108	2.2296	4.2068		4.3307	2.7052
H9	3.2535	4.1827	2.1824	3.2936	1.0754	2.2423	2.7052	4.3307		2.7186
H10	3.2535	4.1827	3.2936	2.1824	2.2423	1.0754	4.3307	2.7052	2.7186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.848	N1	C3	H7	121.207
N1	C4	C6	107.848	N1	C4	H8	121.207
H2	N1	C3	125.108	H2	N1	C4	125.108
C3	N1	C4	109.783	C3	C5	C6	107.260
C3	C5	H9	125.733	C4	C6	C5	107.260
C4	C6	H10	125.733	C5	C3	H7	130.945
C5	C6	H10	127.008	C6	C4	H8	130.945
C6	C5	H9	127.008

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/Def2TZVPP

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: CCD/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)