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	hartrees
Energy at 0K	-209.670259
Energy at 298.15K
HF Energy	-208.847297
Nuclear repulsion energy	160.877617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3770	3770	63.09
2	A₁	3310	3310	0.30
3	A₁	3288	3288	4.46
4	A₁	1547	1547	8.94
5	A₁	1454	1454	5.82
6	A₁	1199	1199	3.48
7	A₁	1118	1118	13.97
8	A₁	1055	1055	27.96
9	A₁	913	913	0.31
10	A₂	794	794	0.00
11	A₂	672	672	0.00
12	A₂	600	600	0.00
13	B₁	797	797	4.55
14	B₁	725	725	179.59
15	B₁	640	640	0.21
16	B₁	433	433	85.10
17	B₂	3304	3304	6.53
18	B₂	3277	3277	2.61
19	B₂	1618	1618	5.31
20	B₂	1524	1524	12.31
21	B₂	1335	1335	1.15
22	B₂	1194	1194	2.09
23	B₂	1090	1090	23.95
24	B₂	890	890	1.47

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.123
C3	1.123	0.333
C4	-1.123	0.333
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.112	0.766
H8	-2.112	0.766
H9	1.363	-1.847
H10	-1.363	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0017	1.3718	1.3718	2.2224	2.2224	2.1412	2.1412	3.2662	3.2662
H2	1.0017		2.1129	2.1129	3.1874	3.1874	2.5100	2.5100	4.1974	4.1974
C3	1.3718	2.1129		2.2453	1.3783	2.2596	1.0795	3.2630	2.1930	3.3062
C4	1.3718	2.1129	2.2453		2.2596	1.3783	3.2630	1.0795	3.3062	2.1930
C5	2.2224	3.1874	1.3783	2.2596		1.4279	2.2390	3.3231	1.0803	2.2495
C6	2.2224	3.1874	2.2596	1.3783	1.4279		3.3231	2.2390	2.2495	1.0803
H7	2.1412	2.5100	1.0795	3.2630	2.2390	3.3231		4.2230	2.7178	4.3475
H8	2.1412	2.5100	3.2630	1.0795	3.3231	2.2390	4.2230		4.3475	2.7178
H9	3.2662	4.1974	2.1930	3.3062	1.0803	2.2495	2.7178	4.3475		2.7265
H10	3.2662	4.1974	3.3062	2.1930	2.2495	1.0803	4.3475	2.7178	2.7265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.828	N1	C3	H7	121.279
N1	C4	C6	107.828	N1	C4	H8	121.279
H2	N1	C3	125.076	H2	N1	C4	125.076
C3	N1	C4	109.848	C3	C5	C6	107.248
C3	C5	H9	125.809	C4	C6	C5	107.248
C4	C6	H10	125.809	C5	C3	H7	130.893
C5	C6	H10	126.943	C6	C4	H8	130.893
C6	C5	H9	126.943

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)