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	hartrees
Energy at 0K	-209.896507
Energy at 298.15K
HF Energy	-208.891033
Nuclear repulsion energy	161.007750

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.123
C3	1.123	0.332
C4	-1.123	0.332
C5	0.713	-0.983
C6	-0.713	-0.983
H7	2.106	0.765
H8	-2.106	0.765
H9	1.360	-1.842
H10	-1.360	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0019	1.3724	1.3724	2.2216	2.2216	2.1364	2.1364	3.2600	3.2600
H2	1.0019		2.1139	2.1139	3.1868	3.1868	2.5064	2.5064	4.1914	4.1914
C3	1.3724	2.1139		2.2460	1.3775	2.2585	1.0744	3.2583	2.1865	3.3002
C4	1.3724	2.1139	2.2460		2.2585	1.3775	3.2583	1.0744	3.3002	2.1865
C5	2.2216	3.1868	1.3775	2.2585		1.4262	2.2352	3.3173	1.0752	2.2441
C6	2.2216	3.1868	2.2585	1.3775	1.4262		3.3173	2.2352	2.2441	1.0752
H7	2.1364	2.5064	1.0744	3.2583	2.2352	3.3173		4.2129	2.7110	4.3372
H8	2.1364	2.5064	3.2583	1.0744	3.3173	2.2352	4.2129		4.3372	2.7110
H9	3.2600	4.1914	2.1865	3.3002	1.0752	2.2441	2.7110	4.3372		2.7207
H10	3.2600	4.1914	3.3002	2.1865	2.2441	1.0752	4.3372	2.7110	2.7207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.778	N1	C3	H7	121.163
N1	C4	C6	107.778	N1	C4	H8	121.163
H2	N1	C3	125.090	H2	N1	C4	125.090
C3	N1	C4	109.819	C3	C5	C6	107.312
C3	C5	H9	125.675	C4	C6	C5	107.312
C4	C6	H10	125.675	C5	C3	H7	131.059
C5	C6	H10	127.013	C6	C4	H8	131.059
C6	C5	H9	127.013

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)