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	hartrees
Energy at 0K	-210.188174
Energy at 298.15K
HF Energy	-210.188174
Nuclear repulsion energy	160.576269

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.131
C3	1.127	0.332
C4	-1.127	0.332
C5	0.713	-0.985
C6	-0.713	-0.985
H7	2.115	0.767
H8	-2.115	0.767
H9	1.362	-1.850
H10	-1.362	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0075	1.3765	1.3765	2.2257	2.2257	2.1452	2.1452	3.2704	3.2704
H2	1.0075		2.1221	2.1221	3.1964	3.1964	2.5171	2.5171	4.2073	4.2073
C3	1.3765	2.1221		2.2530	1.3806	2.2628	1.0799	3.2708	2.1950	3.3097
C4	1.3765	2.1221	2.2530		2.2628	1.3806	3.2708	1.0799	3.3097	2.1950
C5	2.2257	3.1964	1.3806	2.2628		1.4267	2.2435	3.3270	1.0811	2.2482
C6	2.2257	3.1964	2.2628	1.3806	1.4267		3.3270	2.2435	2.2482	1.0811
H7	2.1452	2.5171	1.0799	3.2708	2.2435	3.3270		4.2307	2.7229	4.3516
H8	2.1452	2.5171	3.2708	1.0799	3.3270	2.2435	4.2307		4.3516	2.7229
H9	3.2704	4.2073	2.1950	3.3097	1.0811	2.2482	2.7229	4.3516		2.7235
H10	3.2704	4.2073	3.3097	2.1950	2.2482	1.0811	4.3516	2.7229	2.7235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.660	N1	C3	H7	121.221
N1	C4	C6	107.660	N1	C4	H8	121.221
H2	N1	C3	125.074	H2	N1	C4	125.074
C3	N1	C4	109.852	C3	C5	C6	107.414
C3	C5	H9	125.732	C4	C6	C5	107.414
C4	C6	H10	125.732	C5	C3	H7	131.119
C5	C6	H10	126.854	C6	C4	H8	131.119
C6	C5	H9	126.854

Number	Element	Mulliken	ESP
1	N	-0.279	-0.240
2	H	0.295	0.323
3	C	-0.202	-0.139
4	C	-0.202	-0.139
5	C	-0.059	-0.202
6	C	-0.059	-0.202
7	H	0.132	0.149
8	H	0.132	0.149
9	H	0.121	0.151
10	H	0.121	0.151

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/6-31+G**

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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<r²>	86.260
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)