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	hartrees
Energy at 0K	-210.105997
Energy at 298.15K	-210.111967
HF Energy	-210.105997
Nuclear repulsion energy	160.628612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3622	3572	47.40
2	A₁	3218	3173	0.24
3	A₁	3197	3152	6.88
4	A₁	1465	1445	6.62
5	A₁	1388	1368	2.85
6	A₁	1158	1142	2.27
7	A₁	1076	1060	4.89
8	A₁	1014	1000	28.92
9	A₁	888	876	0.21
10	A₂	844	833	0.00
11	A₂	648	639	0.00
12	A₂	615	607	0.00
13	B₁	794	783	4.38
14	B₁	701	691	137.61
15	B₁	628	619	0.01
16	B₁	456	449	60.39
17	B₂	3211	3166	7.57
18	B₂	3186	3141	3.20
19	B₂	1536	1515	2.44
20	B₂	1414	1394	5.37
21	B₂	1281	1263	0.84
22	B₂	1136	1120	1.81
23	B₂	1043	1029	25.25
24	B₂	871	859	1.02

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.127
C3	1.128	0.333
C4	-1.128	0.333
C5	0.712	-0.984
C6	-0.712	-0.984
H7	2.116	0.769
H8	-2.116	0.769
H9	1.360	-1.849
H10	-1.360	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0057	1.3760	1.3760	2.2228	2.2228	2.1446	2.1446	3.2671	3.2671
H2	1.0057		2.1190	2.1190	3.1918	3.1918	2.5138	2.5138	4.2025	4.2025
C3	1.3760	2.1190		2.2559	1.3817	2.2630	1.0796	3.2727	2.1949	3.3094
C4	1.3760	2.1190	2.2559		2.2630	1.3817	3.2727	1.0796	3.3094	2.1949
C5	2.2228	3.1918	1.3817	2.2630		1.4239	2.2462	3.3272	1.0807	2.2450
C6	2.2228	3.1918	2.2630	1.3817	1.4239		3.3272	2.2462	2.2450	1.0807
H7	2.1446	2.5138	1.0796	3.2727	2.2462	3.3272		4.2311	2.7256	4.3514
H8	2.1446	2.5138	3.2727	1.0796	3.3272	2.2462	4.2311		4.3514	2.7256
H9	3.2671	4.2025	2.1949	3.3094	1.0807	2.2450	2.7256	4.3514		2.7194
H10	3.2671	4.2025	3.3094	2.1949	2.2450	1.0807	4.3514	2.7256	2.7194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.418	N1	C3	H7	121.237
N1	C4	C6	107.418	N1	C4	H8	121.237
H2	N1	C3	124.941	H2	N1	C4	124.941
C3	N1	C4	110.118	C3	C5	C6	107.523
C3	C5	H9	125.652	C4	C6	C5	107.523
C4	C6	H10	125.652	C5	C3	H7	131.345
C5	C6	H10	126.825	C6	C4	H8	131.345
C6	C5	H9	126.825

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/cc-pVTZ

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	0.033
2	H	0.138
3	C	-0.142
4	C	-0.142
5	C	-0.126
6	C	-0.126
7	H	0.093
8	H	0.093
9	H	0.089
10	H	0.089

<r²>	85.848
(<r²>)^1/2	9.265

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)