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	hartrees
Energy at 0K	-209.800267
Energy at 298.15K
HF Energy	-209.643678
Nuclear repulsion energy	159.712499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3710	3710	52.93
2	A₁	3322	3322	0.12
3	A₁	3294	3294	7.23
4	A₁	1512	1512	7.88
5	A₁	1440	1440	6.88
6	A₁	1176	1176	0.65
7	A₁	1119	1119	6.65
8	A₁	1050	1050	32.84
9	A₁	923	923	0.49
10	A₂	867	867	0.00
11	A₂	691	691	0.00
12	A₂	631	631	0.00
13	B₁	832	832	9.57
14	B₁	733	733	135.23
15	B₁	641	641	4.01
16	B₁	580	580	132.17
17	B₂	3313	3313	7.32
18	B₂	3282	3282	3.89
19	B₂	1597	1597	8.51
20	B₂	1471	1471	12.36
21	B₂	1350	1350	0.16
22	B₂	1197	1197	1.05
23	B₂	1091	1091	22.82
24	B₂	905	905	1.16

Atom	y (Å)	z (Å)
N1	0.000	1.132
H2	0.000	2.138
C3	1.137	0.332
C4	-1.137	0.332
C5	0.717	-0.988
C6	-0.717	-0.988
H7	2.127	0.761
H8	-2.127	0.761
H9	1.360	-1.855
H10	-1.360	-1.855

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0057	1.3902	1.3902	2.2385	2.2385	2.1588	2.1588	3.2826	3.2826
H2	1.0057		2.1337	2.1337	3.2073	3.2073	2.5336	2.5336	4.2185	4.2185
C3	1.3902	2.1337		2.2744	1.3859	2.2767	1.0781	3.2918	2.1991	3.3202
C4	1.3902	2.1337	2.2744		2.2767	1.3859	3.2918	1.0781	3.3202	2.1991
C5	2.2385	3.2073	1.3859	2.2767		1.4346	2.2461	3.3387	1.0795	2.2513
C6	2.2385	3.2073	2.2767	1.3859	1.4346		3.3387	2.2461	2.2513	1.0795
H7	2.1588	2.5336	1.0781	3.2918	2.2461	3.3387		4.2533	2.7259	4.3592
H8	2.1588	2.5336	3.2918	1.0781	3.3387	2.2461	4.2533		4.3592	2.7259
H9	3.2826	4.2185	2.1991	3.3202	1.0795	2.2513	2.7259	4.3592		2.7207
H10	3.2826	4.2185	3.3202	2.1991	2.2513	1.0795	4.3592	2.7259	2.7207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.478	N1	C3	H7	121.482
N1	C4	C6	107.478	N1	C4	H8	121.482
H2	N1	C3	125.116	H2	N1	C4	125.116
C3	N1	C4	109.769	C3	C5	C6	107.638
C3	C5	H9	125.796	C4	C6	C5	107.638
C4	C6	H10	125.796	C5	C3	H7	131.041
C5	C6	H10	126.566	C6	C4	H8	131.041
C6	C5	H9	126.566

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	-0.688
2	H	0.331
3	C	0.077
4	C	0.077
5	C	-0.193
6	C	-0.193
7	H	0.157
8	H	0.157
9	H	0.137
10	H	0.137

<r²>	86.538
(<r²>)^1/2	9.303

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)