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	hartrees
Energy at 0K	-210.096149
Energy at 298.15K
HF Energy	-209.787676
Nuclear repulsion energy	161.391696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3690	3540	69.84
2	A₁	3289	3155	0.03
3	A₁	3267	3134	2.22
4	A₁	1506	1445	10.01
5	A₁	1426	1368	3.49
6	A₁	1176	1128	2.17
7	A₁	1098	1053	7.36
8	A₁	1038	996	30.02
9	A₁	902	866	0.23
10	A₂	902	865	0.00
11	A₂	711	682	0.00
12	A₂	633	607	0.00
13	B₁	858	823	0.69
14	B₁	747	717	158.91
15	B₁	647	621	0.08
16	B₁	508	487	72.62
17	B₂	3282	3148	1.72
18	B₂	3255	3122	2.32
19	B₂	1574	1510	1.37
20	B₂	1453	1394	7.15
21	B₂	1320	1266	0.96
22	B₂	1161	1114	2.15
23	B₂	1069	1026	24.65
24	B₂	881	845	1.48

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.120
C3	1.121	0.331
C4	-1.121	0.331
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.105	0.763
H8	-2.105	0.763
H9	1.355	-1.839
H10	-1.355	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0021	1.3697	1.3697	2.2142	2.2142	2.1343	2.1343	3.2523	3.2523
H2	1.0021		2.1111	2.1111	3.1797	3.1797	2.5041	2.5041	4.1841	4.1841
C3	1.3697	2.1111		2.2427	1.3741	2.2518	1.0738	3.2547	2.1826	3.2927
C4	1.3697	2.1111	2.2427		2.2518	1.3741	3.2547	1.0738	3.2927	2.1826
C5	2.2142	3.1797	1.3741	2.2518		1.4191	2.2323	3.3100	1.0746	2.2362
C6	2.2142	3.1797	2.2518	1.3741	1.4191		3.3100	2.2323	2.2362	1.0746
H7	2.1343	2.5041	1.0738	3.2547	2.2323	3.3100		4.2092	2.7076	4.3288
H8	2.1343	2.5041	3.2547	1.0738	3.3100	2.2323	4.2092		4.3288	2.7076
H9	3.2523	4.1841	2.1826	3.2927	1.0746	2.2362	2.7076	4.3288		2.7102
H10	3.2523	4.1841	3.2927	2.1826	2.2362	1.0746	4.3288	2.7076	2.7102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.605	N1	C3	H7	121.249
N1	C4	C6	107.605	N1	C4	H8	121.249
H2	N1	C3	125.046	H2	N1	C4	125.046
C3	N1	C4	109.909	C3	C5	C6	107.441
C3	C5	H9	125.638	C4	C6	C5	107.441
C4	C6	H10	125.638	C5	C3	H7	131.146
C5	C6	H10	126.922	C6	C4	H8	131.146
C6	C5	H9	126.922

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)