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	hartrees
Energy at 0K	-209.743589
Energy at 298.15K
HF Energy	-208.884445
Nuclear repulsion energy	161.431353

Atom	y (Å)	z (Å)
N1	0.000	1.118
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	2.104	0.762
H8	-2.104	0.762
H9	1.360	-1.838
H10	-1.360	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9999	1.3682	1.3682	2.2148	2.2148	2.1336	2.1336	3.2535	3.2535
H2	0.9999		2.1083	2.1083	3.1779	3.1779	2.5025	2.5025	4.1828	4.1828
C3	1.3682	2.1083		2.2385	1.3722	2.2518	1.0748	3.2518	2.1823	3.2938
C4	1.3682	2.1083	2.2385		2.2518	1.3722	3.2518	1.0748	3.2938	2.1823
C5	2.2148	3.1779	1.3722	2.2518		1.4240	2.2295	3.3109	1.0754	2.2424
C6	2.2148	3.1779	2.2518	1.3722	1.4240		3.3109	2.2295	2.2424	1.0754
H7	2.1336	2.5025	1.0748	3.2518	2.2295	3.3109		4.2075	2.7047	4.3309
H8	2.1336	2.5025	3.2518	1.0748	3.3109	2.2295	4.2075		4.3309	2.7047
H9	3.2535	4.1828	2.1823	3.2938	1.0754	2.2424	2.7047	4.3309		2.7191
H10	3.2535	4.1828	3.2938	2.1823	2.2424	1.0754	4.3309	2.7047	2.7191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.841	N1	C3	H7	121.232
N1	C4	C6	107.841	N1	C4	H8	121.232
H2	N1	C3	125.107	H2	N1	C4	125.107
C3	N1	C4	109.786	C3	C5	C6	107.266
C3	C5	H9	125.711	C4	C6	C5	107.266
C4	C6	H10	125.711	C5	C3	H7	130.927
C5	C6	H10	127.024	C6	C4	H8	130.927
C6	C5	H9	127.024

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)