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	hartrees
Energy at 0K	-210.256320
Energy at 298.15K	-210.262412
HF Energy	-210.256320
Nuclear repulsion energy	161.291441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3679	3541	64.95
2	A₁	3270	3148	0.01
3	A₁	3249	3127	3.33
4	A₁	1502	1446	7.95
5	A₁	1418	1365	3.74
6	A₁	1175	1131	2.20
7	A₁	1092	1052	7.86
8	A₁	1035	997	30.56
9	A₁	903	870	0.27
10	A₂	886	853	0.00
11	A₂	696	670	0.00
12	A₂	631	608	0.00
13	B₁	841	810	0.91
14	B₁	733	705	153.23
15	B₁	644	619	0.01
16	B₁	490	472	69.89
17	B₂	3265	3143	2.67
18	B₂	3238	3117	2.88
19	B₂	1576	1517	2.72
20	B₂	1450	1396	5.89
21	B₂	1318	1269	0.94
22	B₂	1159	1116	2.10
23	B₂	1069	1029	26.35
24	B₂	882	849	1.45

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.120
C3	1.122	0.331
C4	-1.122	0.331
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.107	0.764
H8	-2.107	0.764
H9	1.355	-1.841
H10	-1.355	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3701	1.3701	2.2140	2.2140	2.1361	2.1361	3.2543	3.2543
H2	1.0031		2.1121	2.1121	3.1805	3.1805	2.5058	2.5058	4.1872	4.1872
C3	1.3701	2.1121		2.2439	1.3742	2.2523	1.0754	3.2573	2.1848	3.2948
C4	1.3701	2.1121	2.2439		2.2523	1.3742	3.2573	1.0754	3.2948	2.1848
C5	2.2140	3.1805	1.3742	2.2523		1.4191	2.2341	3.3121	1.0766	2.2373
C6	2.2140	3.1805	2.2523	1.3742	1.4191		3.3121	2.2341	2.2373	1.0766
H7	2.1361	2.5058	1.0754	3.2573	2.2341	3.3121		4.2131	2.7110	4.3324
H8	2.1361	2.5058	3.2573	1.0754	3.3121	2.2341	4.2131		4.3324	2.7110
H9	3.2543	4.1872	2.1848	3.2948	1.0766	2.2373	2.7110	4.3324		2.7106
H10	3.2543	4.1872	3.2948	2.1848	2.2373	1.0766	4.3324	2.7110	2.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.563	N1	C3	H7	121.260
N1	C4	C6	107.563	N1	C4	H8	121.260
H2	N1	C3	125.026	H2	N1	C4	125.026
C3	N1	C4	109.947	C3	C5	C6	107.463
C3	C5	H9	125.680	C4	C6	C5	107.463
C4	C6	H10	125.680	C5	C3	H7	131.177
C5	C6	H10	126.857	C6	C4	H8	131.177
C6	C5	H9	126.857

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/Def2TZVPP

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	-0.145
2	H	0.154
3	C	-0.087
4	C	-0.087
5	C	-0.187
6	C	-0.187
7	H	0.143
8	H	0.143
9	H	0.126
10	H	0.126

<r²>	85.494
(<r²>)^1/2	9.246

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)