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	hartrees
Energy at 0K	-209.928897
Energy at 298.15K	-209.934891
HF Energy	-209.704845
Nuclear repulsion energy	160.800563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3692	3505	58.16
2	A₁	3312	3143	0.07
3	A₁	3290	3123	5.86
4	A₁	1531	1454	8.32
5	A₁	1453	1379	5.14
6	A₁	1187	1126	2.23
7	A₁	1117	1060	7.13
8	A₁	1055	1001	26.61
9	A₁	903	857	0.17
10	A₂	846	803	0.00
11	A₂	665	631	0.00
12	A₂	622	591	0.00
13	B₁	807	766	8.81
14	B₁	728	691	123.30
15	B₁	641	609	1.34
16	B₁	444	421	80.32
17	B₂	3307	3139	6.73
18	B₂	3279	3112	2.99
19	B₂	1604	1522	5.00
20	B₂	1489	1414	9.06
21	B₂	1333	1265	1.64
22	B₂	1183	1123	2.25
23	B₂	1088	1033	22.31
24	B₂	881	836	1.27

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.130
C3	1.125	0.330
C4	-1.125	0.330
C5	0.725	-0.992
C6	-0.725	-0.992
H7	2.098	0.762
H8	-2.098	0.762
H9	1.421	-1.800
H10	-1.421	-1.800

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0018	1.3798	1.3798	2.2404	2.2404	2.1294	2.1294	3.2548	3.2548
H2	1.0018		2.1228	2.1228	3.2048	3.2048	2.5040	2.5040	4.1790	4.1790
C3	1.3798	2.1228		2.2510	1.3812	2.2740	1.0643	3.2522	2.1504	3.3200
C4	1.3798	2.1228	2.2510		2.2740	1.3812	3.2522	1.0643	3.3200	2.1504
C5	2.2404	3.2048	1.3812	2.2740		1.4498	2.2278	3.3236	1.0668	2.2932
C6	2.2404	3.2048	2.2740	1.3812	1.4498		3.3236	2.2278	2.2932	1.0668
H7	2.1294	2.5040	1.0643	3.2522	2.2278	3.3236		4.1956	2.6506	4.3532
H8	2.1294	2.5040	3.2522	1.0643	3.3236	2.2278	4.1956		4.3532	2.6506
H9	3.2548	4.1790	2.1504	3.3200	1.0668	2.2932	2.6506	4.3532		2.8422
H10	3.2548	4.1790	3.3200	2.1504	2.2932	1.0668	4.3532	2.6506	2.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.483	N1	C3	H7	120.668
N1	C4	C6	108.483	N1	C4	H8	120.668
H2	N1	C3	125.342	H2	N1	C4	125.342
C3	N1	C4	109.315	C3	C5	C6	106.860
C3	C5	H9	122.400	C4	C6	C5	106.860
C4	C6	H10	122.400	C5	C3	H7	130.849
C5	C6	H10	130.741	C6	C4	H8	130.849
C6	C5	H9	130.741

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/6-31G*

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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Number	Element	Mulliken
1	N	-0.615
2	H	0.356
3	C	0.022
4	C	0.022
5	C	-0.212
6	C	-0.212
7	H	0.167
8	H	0.167
9	H	0.152
10	H	0.152

<r²>	85.375
(<r²>)^1/2	9.240

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)