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	hartrees
Energy at 0K	-209.764243
Energy at 298.15K
HF Energy	-208.887134
Nuclear repulsion energy	161.182134

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.121
C3	1.122	0.330
C4	-1.122	0.330
C5	0.714	-0.980
C6	-0.714	-0.980
H7	2.107	0.764
H8	-2.107	0.764
H9	1.361	-1.840
H10	-1.361	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0012	1.3716	1.3716	2.2176	2.2176	2.1365	2.1365	3.2576	3.2576
H2	1.0012		2.1128	2.1128	3.1819	3.1819	2.5059	2.5059	4.1882	4.1882
C3	1.3716	2.1128		2.2439	1.3727	2.2554	1.0759	3.2576	2.1838	3.2980
C4	1.3716	2.1128	2.2439		2.2554	1.3727	3.2576	1.0759	3.2980	2.1838
C5	2.2176	3.1819	1.3727	2.2554		1.4272	2.2320	3.3159	1.0765	2.2459
C6	2.2176	3.1819	2.2554	1.3727	1.4272		3.3159	2.2320	2.2459	1.0765
H7	2.1365	2.5059	1.0759	3.2576	2.2320	3.3159		4.2134	2.7086	4.3366
H8	2.1365	2.5059	3.2576	1.0759	3.3159	2.2320	4.2134		4.3366	2.7086
H9	3.2576	4.1882	2.1838	3.2980	1.0765	2.2459	2.7086	4.3366		2.7221
H10	3.2576	4.1882	3.2980	2.1838	2.2459	1.0765	4.3366	2.7086	2.7221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.814	N1	C3	H7	121.129
N1	C4	C6	107.814	N1	C4	H8	121.129
H2	N1	C3	125.119	H2	N1	C4	125.119
C3	N1	C4	109.762	C3	C5	C6	107.305
C3	C5	H9	125.723	C4	C6	C5	107.305
C4	C6	H10	125.723	C5	C3	H7	131.057
C5	C6	H10	126.972	C6	C4	H8	131.057
C6	C5	H9	126.972

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/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 C4H5N (Pyrrole)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)