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	hartrees
Energy at 0K	-209.716652
Energy at 298.15K
HF Energy	-208.876744
Nuclear repulsion energy	161.351649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3765	3515	78.75
2	A₁	3340	3119	0.15
3	A₁	3318	3098	2.83
4	A₁	1546	1443	14.03
5	A₁	1452	1356	5.80
6	A₁	1195	1116	3.15
7	A₁	1117	1043	14.76
8	A₁	1057	987	28.50
9	A₁	913	853	0.40
10	A₂	699	652	0.00
11	A₂	593	553	0.00
12	A₂	262i	245i	0.00
13	B₁	733	685	21.26
14	B₁	679	634	172.73
15	B₁	590	551	1.80
16	B₁	172	161	52.38
17	B₂	3333	3112	3.69
18	B₂	3307	3088	2.38
19	B₂	1618	1511	2.09
20	B₂	1507	1407	13.20
21	B₂	1347	1258	0.93
22	B₂	1190	1111	1.44
23	B₂	1094	1021	22.53
24	B₂	892	833	1.83

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.120
C3	1.121	0.330
C4	-1.121	0.330
C5	0.712	-0.980
C6	-0.712	-0.980
H7	2.104	0.761
H8	-2.104	0.761
H9	1.357	-1.839
H10	-1.357	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0010	1.3705	1.3705	2.2161	2.2161	2.1344	2.1344	3.2547	3.2547
H2	1.0010		2.1119	2.1119	3.1804	3.1804	2.5047	2.5047	4.1854	4.1854
C3	1.3705	2.1119		2.2412	1.3719	2.2524	1.0741	3.2536	2.1820	3.2932
C4	1.3705	2.1119	2.2412		2.2524	1.3719	3.2536	1.0741	3.2932	2.1820
C5	2.2161	3.1804	1.3719	2.2524		1.4240	2.2293	3.3110	1.0748	2.2407
C6	2.2161	3.1804	2.2524	1.3719	1.4240		3.3110	2.2293	2.2407	1.0748
H7	2.1344	2.5047	1.0741	3.2536	2.2293	3.3110		4.2085	2.7058	4.3296
H8	2.1344	2.5047	3.2536	1.0741	3.3110	2.2293	4.2085		4.3296	2.7058
H9	3.2547	4.1854	2.1820	3.2932	1.0748	2.2407	2.7058	4.3296		2.7146
H10	3.2547	4.1854	3.2932	2.1820	2.2407	1.0748	4.3296	2.7058	2.7146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.822	N1	C3	H7	121.163
N1	C4	C6	107.822	N1	C4	H8	121.163
H2	N1	C3	125.150	H2	N1	C4	125.150
C3	N1	C4	109.699	C3	C5	C6	107.328
C3	C5	H9	125.777	C4	C6	C5	107.328
C4	C6	H10	125.777	C5	C3	H7	131.015
C5	C6	H10	126.895	C6	C4	H8	131.015
C6	C5	H9	126.895

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)