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	hartrees
Energy at 0K	-210.214747
Energy at 298.15K	-210.220766
HF Energy	-210.214747
Nuclear repulsion energy	160.930800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3678	3554	44.58
2	A₁	3260	3150	0.14
3	A₁	3237	3128	9.54
4	A₁	1507	1456	7.07
5	A₁	1423	1375	4.19
6	A₁	1176	1137	2.27
7	A₁	1094	1057	9.03
8	A₁	1035	1001	30.58
9	A₁	903	873	0.24
10	A₂	859	830	0.00
11	A₂	668	646	0.00
12	A₂	631	610	0.00
13	B₁	810	783	4.23
14	B₁	719	695	161.17
15	B₁	640	619	0.07
16	B₁	455	440	82.16
17	B₂	3255	3145	10.72
18	B₂	3225	3116	4.25
19	B₂	1585	1532	5.05
20	B₂	1464	1415	6.65
21	B₂	1315	1271	1.10
22	B₂	1163	1124	2.31
23	B₂	1070	1033	27.87
24	B₂	883	853	1.34

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.127
C3	1.124	0.331
C4	-1.124	0.331
C5	0.712	-0.982
C6	-0.712	-0.982
H7	2.112	0.765
H8	-2.112	0.765
H9	1.359	-1.847
H10	-1.359	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0056	1.3738	1.3738	2.2203	2.2203	2.1416	2.1416	3.2643	3.2643
H2	1.0056		2.1183	2.1183	3.1891	3.1891	2.5126	2.5126	4.1995	4.1995
C3	1.3738	2.1183		2.2480	1.3762	2.2571	1.0790	3.2648	2.1905	3.3030
C4	1.3738	2.1183	2.2480		2.2571	1.3762	3.2648	1.0790	3.3030	2.1905
C5	2.2203	3.1891	1.3762	2.2571		1.4239	2.2389	3.3206	1.0803	2.2446
C6	2.2203	3.1891	2.2571	1.3762	1.4239		3.3206	2.2389	2.2446	1.0803
H7	2.1416	2.5126	1.0790	3.2648	2.2389	3.3206		4.2236	2.7182	4.3441
H8	2.1416	2.5126	3.2648	1.0790	3.3206	2.2389	4.2236		4.3441	2.7182
H9	3.2643	4.1995	2.1905	3.3030	1.0803	2.2446	2.7182	4.3441		2.7187
H10	3.2643	4.1995	3.3030	2.1905	2.2446	1.0803	4.3441	2.7182	2.7187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.679	N1	C3	H7	121.171
N1	C4	C6	107.679	N1	C4	H8	121.171
H2	N1	C3	125.102	H2	N1	C4	125.102
C3	N1	C4	109.797	C3	C5	C6	107.422
C3	C5	H9	125.756	C4	C6	C5	107.422
C4	C6	H10	125.756	C5	C3	H7	131.149
C5	C6	H10	126.822	C6	C4	H8	131.149
C6	C5	H9	126.822

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/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	-0.491
2	H	0.343
3	C	-0.040
4	C	-0.040
5	C	-0.272
6	C	-0.272
7	H	0.202
8	H	0.202
9	H	0.184
10	H	0.184

<r²>	85.552
(<r²>)^1/2	9.249

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)