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	hartrees
Energy at 0K	-209.852528
Energy at 298.15K
HF Energy	-208.891977
Nuclear repulsion energy	161.628926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3775	3775	84.11
2	A₁	3331	3331	0.08
3	A₁	3310	3310	1.63
4	A₁	1544	1544	11.09
5	A₁	1450	1450	4.99
6	A₁	1196	1196	2.85
7	A₁	1113	1113	12.69
8	A₁	1053	1053	27.63
9	A₁	912	912	0.35
10	A₂	898	898	0.00
11	A₂	730	730	0.00
12	A₂	633	633	0.00
13	B₁	874	874	0.89
14	B₁	764	764	157.19
15	B₁	653	653	0.07
16	B₁	485	485	74.41
17	B₂	3324	3324	2.06
18	B₂	3300	3300	1.99
19	B₂	1614	1614	2.17
20	B₂	1503	1503	10.77
21	B₂	1343	1343	0.89
22	B₂	1185	1185	1.43
23	B₂	1089	1089	20.94
24	B₂	890	890	1.65

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.114
C3	1.118	0.331
C4	-1.118	0.331
C5	0.711	-0.979
C6	-0.711	-0.979
H7	2.099	0.761
H8	-2.099	0.761
H9	1.357	-1.835
H10	-1.357	-1.835

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9970	1.3668	1.3668	2.2133	2.2133	2.1287	2.1287	3.2482	3.2482
H2	0.9970		2.1047	2.1047	3.1737	3.1737	2.4971	2.4971	4.1749	4.1749
C3	1.3668	2.1047		2.2362	1.3715	2.2500	1.0709	3.2455	2.1783	3.2882
C4	1.3668	2.1047	2.2362		2.2500	1.3715	3.2455	1.0709	3.2882	2.1783
C5	2.2133	3.1737	1.3715	2.2500		1.4228	2.2253	3.3052	1.0715	2.2380
C6	2.2133	3.1737	2.2500	1.3715	1.4228		3.3052	2.2253	2.2380	1.0715
H7	2.1287	2.4971	1.0709	3.2455	2.2253	3.3052		4.1975	2.6994	4.3216
H8	2.1287	2.4971	3.2455	1.0709	3.3052	2.2253	4.1975		4.3216	2.6994
H9	3.2482	4.1749	2.1783	3.2882	1.0715	2.2380	2.6994	4.3216		2.7134
H10	3.2482	4.1749	3.2882	2.1783	2.2380	1.0715	4.3216	2.6994	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.861	N1	C3	H7	121.204
N1	C4	C6	107.861	N1	C4	H8	121.204
H2	N1	C3	125.110	H2	N1	C4	125.110
C3	N1	C4	109.779	C3	C5	C6	107.249
C3	C5	H9	125.722	C4	C6	C5	107.249
C4	C6	H10	125.722	C5	C3	H7	130.935
C5	C6	H10	127.029	C6	C4	H8	130.935
C6	C5	H9	127.029

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=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: MP3=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)