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	hartrees
Energy at 0K	-209.858414
Energy at 298.15K
HF Energy	-208.887912
Nuclear repulsion energy	161.933288

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.111
C3	1.117	0.330
C4	-1.117	0.330
C5	0.709	-0.977
C6	-0.709	-0.977
H7	2.097	0.760
H8	-2.097	0.760
H9	1.354	-1.832
H10	-1.354	-1.832

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9967	1.3644	1.3644	2.2076	2.2076	2.1269	2.1269	3.2423	3.2423
H2	0.9967		2.1019	2.1019	3.1677	3.1677	2.4945	2.4945	4.1688	4.1688
C3	1.3644	2.1019		2.2331	1.3686	2.2449	1.0708	3.2424	2.1750	3.2828
C4	1.3644	2.1019	2.2331		2.2449	1.3686	3.2424	1.0708	3.2828	2.1750
C5	2.2076	3.1677	1.3686	2.2449		1.4181	2.2233	3.3001	1.0712	2.2332
C6	2.2076	3.1677	2.2449	1.3686	1.4181		3.3001	2.2233	2.2332	1.0712
H7	2.1269	2.4945	1.0708	3.2424	2.2233	3.3001		4.1944	2.6967	4.3161
H8	2.1269	2.4945	3.2424	1.0708	3.3001	2.2233	4.1944		4.3161	2.6967
H9	3.2423	4.1688	2.1750	3.2828	1.0712	2.2332	2.6967	4.3161		2.7075
H10	3.2423	4.1688	3.2828	2.1750	2.2332	1.0712	4.3161	2.6967	2.7075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.757	N1	C3	H7	121.236
N1	C4	C6	107.757	N1	C4	H8	121.236
H2	N1	C3	125.080	H2	N1	C4	125.080
C3	N1	C4	109.841	C3	C5	C6	107.323
C3	C5	H9	125.676	C4	C6	C5	107.323
C4	C6	H10	125.676	C5	C3	H7	131.007
C5	C6	H10	127.002	C6	C4	H8	131.007
C6	C5	H9	127.002

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=FULL/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: MP3=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)