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	hartrees
Energy at 0K	-210.131371
Energy at 298.15K
HF Energy	-210.131371
Nuclear repulsion energy	161.359998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3719	3719	83.66
2	A₁	3284	3284	0.38
3	A₁	3258	3258	0.51
4	A₁	1523	1523	10.24
5	A₁	1440	1440	3.95
6	A₁	1195	1195	4.06
7	A₁	1100	1100	11.85
8	A₁	1043	1043	28.74
9	A₁	902	902	0.33
10	A₂	911	911	0.00
11	A₂	713	713	0.00
12	A₂	634	634	0.00
13	B₁	863	863	3.74
14	B₁	747	747	150.97
15	B₁	647	647	0.01
16	B₁	502	502	87.83
17	B₂	3272	3272	2.33
18	B₂	3253	3253	0.55
19	B₂	1600	1600	4.39
20	B₂	1483	1483	7.19
21	B₂	1308	1308	1.69
22	B₂	1165	1165	3.38
23	B₂	1076	1076	25.81
24	B₂	880	880	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.122
C3	1.120	0.330
C4	-1.120	0.330
C5	0.711	-0.979
C6	-0.711	-0.979
H7	2.107	0.763
H8	-2.107	0.763
H9	1.359	-1.841
H10	-1.359	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0051	1.3689	1.3689	2.2140	2.2140	2.1362	2.1362	3.2555	3.2555
H2	1.0051		2.1132	2.1132	3.1822	3.1822	2.5070	2.5070	4.1899	4.1899
C3	1.3689	2.1132		2.2404	1.3723	2.2514	1.0772	3.2557	2.1846	3.2955
C4	1.3689	2.1132	2.2404		2.2514	1.3723	3.2557	1.0772	3.2955	2.1846
C5	2.2140	3.1822	1.3723	2.2514		1.4218	2.2328	3.3130	1.0780	2.2418
C6	2.2140	3.1822	2.2514	1.3723	1.4218		3.3130	2.2328	2.2418	1.0780
H7	2.1362	2.5070	1.0772	3.2557	2.2328	3.3130		4.2133	2.7096	4.3349
H8	2.1362	2.5070	3.2557	1.0772	3.3130	2.2328	4.2133		4.3349	2.7096
H9	3.2555	4.1899	2.1846	3.2955	1.0780	2.2418	2.7096	4.3349		2.7175
H10	3.2555	4.1899	3.2955	2.1846	2.2418	1.0780	4.3349	2.7096	2.7175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.733	N1	C3	H7	121.225
N1	C4	C6	107.733	N1	C4	H8	121.225
H2	N1	C3	125.084	H2	N1	C4	125.084
C3	N1	C4	109.831	C3	C5	C6	107.351
C3	C5	H9	125.711	C4	C6	C5	107.351
C4	C6	H10	125.711	C5	C3	H7	131.042
C5	C6	H10	126.937	C6	C4	H8	131.042
C6	C5	H9	126.937

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/6-311G**

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	-0.406
2	H	0.249
3	C	0.046
4	C	0.046
5	C	-0.218
6	C	-0.218
7	H	0.131
8	H	0.131
9	H	0.119
10	H	0.119

<r²>	85.176
(<r²>)^1/2	9.229

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)