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	hartrees
Energy at 0K	-209.809173
Energy at 298.15K
HF Energy	-208.886094
Nuclear repulsion energy	160.648107

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.127
C3	1.126	0.332
C4	-1.126	0.332
C5	0.715	-0.985
C6	-0.715	-0.985
H7	2.112	0.768
H8	-2.112	0.768
H9	1.363	-1.847
H10	-1.363	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0040	1.3759	1.3759	2.2259	2.2259	2.1412	2.1412	3.2678	3.2678
H2	1.0040		2.1188	2.1188	3.1930	3.1930	2.5112	2.5112	4.2012	4.2012
C3	1.3759	2.1188		2.2517	1.3798	2.2632	1.0778	3.2667	2.1919	3.3079
C4	1.3759	2.1188	2.2517		2.2632	1.3798	3.2667	1.0778	3.3079	2.1919
C5	2.2259	3.1930	1.3798	2.2632		1.4291	2.2416	3.3257	1.0785	2.2492
C6	2.2259	3.1930	2.2632	1.3798	1.4291		3.3257	2.2416	2.2492	1.0785
H7	2.1412	2.5112	1.0778	3.2667	2.2416	3.3257		4.2232	2.7199	4.3485
H8	2.1412	2.5112	3.2667	1.0778	3.3257	2.2416	4.2232		4.3485	2.7199
H9	3.2678	4.2012	2.1919	3.3079	1.0785	2.2492	2.7199	4.3485		2.7258
H10	3.2678	4.2012	3.3079	2.1919	2.2492	1.0785	4.3485	2.7199	2.7258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.747	N1	C3	H7	121.056
N1	C4	C6	107.747	N1	C4	H8	121.056
H2	N1	C3	125.089	H2	N1	C4	125.089
C3	N1	C4	109.822	C3	C5	C6	107.342
C3	C5	H9	125.706	C4	C6	C5	107.342
C4	C6	H10	125.706	C5	C3	H7	131.197
C5	C6	H10	126.951	C6	C4	H8	131.197
C6	C5	H9	126.951

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD(T)/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(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)