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	hartrees
Energy at 0K	-207.293931
Energy at 298.15K	-207.299572
HF Energy	-207.293931
Nuclear repulsion energy	157.891627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3704	3384	45.66
2	A₁	3472	3172	2.15
3	A₁	3443	3145	15.26
4	A₁	1574	1438	4.85
5	A₁	1493	1364	9.71
6	A₁	1204	1100	3.18
7	A₁	1127	1030	1.68
8	A₁	1068	976	11.45
9	A₁	898	821	0.02
10	A₂	899	821	0.00
11	A₂	698	637	0.00
12	A₂	628	574	0.00
13	B₁	849	775	2.34
14	B₁	733	670	54.26
15	B₁	630	576	9.56
16	B₁	403	368	64.39
17	B₂	3459	3160	22.15
18	B₂	3433	3136	3.32
19	B₂	1653	1510	8.86
20	B₂	1532	1400	6.11
21	B₂	1332	1216	2.20
22	B₂	1166	1065	1.59
23	B₂	1098	1003	15.34
24	B₂	885	808	0.35

Atom	y (Å)	z (Å)
N1	0.000	1.145
H2	0.000	2.194
C3	1.152	0.329
C4	-1.152	0.329
C5	0.720	-0.996
C6	-0.720	-0.996
H7	2.156	0.776
H8	-2.156	0.776
H9	1.370	-1.880
H10	-1.370	-1.880

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0489	1.4117	1.4117	2.2587	2.2587	2.1873	2.1873	3.3213	3.3213
H2	1.0489		2.1920	2.1920	3.2701	3.2701	2.5806	2.5806	4.2986	4.2986
C3	1.4117	2.1920		2.3038	1.3937	2.2930	1.0989	3.3378	2.2202	3.3530
C4	1.4117	2.1920	2.3038		2.2930	1.3937	3.3378	1.0989	3.3530	2.2202
C5	2.2587	3.2701	1.3937	2.2930		1.4391	2.2807	3.3774	1.0980	2.2692
C6	2.2587	3.2701	2.2930	1.3937	1.4391		3.3774	2.2807	2.2692	1.0980
H7	2.1873	2.5806	1.0989	3.3378	2.2807	3.3774		4.3118	2.7698	4.4145
H8	2.1873	2.5806	3.3378	1.0989	3.3774	2.2807	4.3118		4.4145	2.7698
H9	3.3213	4.2986	2.2202	3.3530	1.0980	2.2692	2.7698	4.4145		2.7405
H10	3.3213	4.2986	3.3530	2.2202	2.2692	1.0980	4.4145	2.7698	2.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.245	N1	C3	H7	120.700
N1	C4	C6	107.245	N1	C4	H8	120.700
H2	N1	C3	125.316	H2	N1	C4	125.316
C3	N1	C4	109.367	C3	C5	C6	108.071
C3	C5	H9	125.587	C4	C6	C5	108.071
C4	C6	H10	125.587	C5	C3	H7	132.055
C5	C6	H10	126.342	C6	C4	H8	132.055
C6	C5	H9	126.342

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/STO-3G

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	-0.242
2	H	0.225
3	C	-0.035
4	C	-0.035
5	C	-0.121
6	C	-0.121
7	H	0.086
8	H	0.086
9	H	0.079
10	H	0.079

<r²>	86.741
(<r²>)^1/2	9.313

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)