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	hartrees
Energy at 0K	-210.025071
Energy at 298.15K	-210.030929
HF Energy	-210.025071
Nuclear repulsion energy	160.071571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3608	3537	38.41
2	A₁	3228	3165	0.26
3	A₁	3206	3143	11.65
4	A₁	1484	1455	8.09
5	A₁	1408	1381	3.72
6	A₁	1164	1141	2.73
7	A₁	1086	1065	5.23
8	A₁	1023	1003	26.10
9	A₁	886	868	0.14
10	A₂	828	812	0.00
11	A₂	620	608	0.00
12	A₂	612	600	0.00
13	B₁	772	757	12.36
14	B₁	695	681	114.45
15	B₁	625	612	1.21
16	B₁	414	406	71.56
17	B₂	3222	3159	14.59
18	B₂	3195	3132	3.78
19	B₂	1558	1527	3.96
20	B₂	1440	1412	6.95
21	B₂	1287	1262	1.68
22	B₂	1149	1126	2.09
23	B₂	1054	1033	22.91
24	B₂	866	849	0.95

Atom	y (Å)	z (Å)
N1	0.000	1.125
H2	0.000	2.136
C3	1.131	0.334
C4	-1.131	0.334
C5	0.714	-0.988
C6	-0.714	-0.988
H7	2.122	0.775
H8	-2.122	0.775
H9	1.365	-1.857
H10	-1.365	-1.857

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0107	1.3805	1.3805	2.2309	2.2309	2.1505	2.1505	3.2801	3.2801
H2	1.0107		2.1278	2.1278	3.2048	3.2048	2.5209	2.5209	4.2202	4.2202
C3	1.3805	2.1278		2.2623	1.3861	2.2701	1.0843	3.2827	2.2037	3.3214
C4	1.3805	2.1278	2.2623		2.2701	1.3861	3.2827	1.0843	3.3214	2.2037
C5	2.2309	3.2048	1.3861	2.2701		1.4286	2.2558	3.3393	1.0857	2.2536
C6	2.2309	3.2048	2.2701	1.3861	1.4286		3.3393	2.2558	2.2536	1.0857
H7	2.1505	2.5209	1.0843	3.2827	2.2558	3.3393		4.2435	2.7388	4.3686
H8	2.1505	2.5209	3.2827	1.0843	3.3393	2.2558	4.2435		4.3686	2.7388
H9	3.2801	4.2202	2.2037	3.3214	1.0857	2.2536	2.7388	4.3686		2.7297
H10	3.2801	4.2202	3.3214	2.2037	2.2536	1.0857	4.3686	2.7388	2.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.478	N1	C3	H7	121.029
N1	C4	C6	107.478	N1	C4	H8	121.029
H2	N1	C3	124.979	H2	N1	C4	124.979
C3	N1	C4	110.041	C3	C5	C6	107.501
C3	C5	H9	125.689	C4	C6	C5	107.501
C4	C6	H10	125.689	C5	C3	H7	131.493
C5	C6	H10	126.810	C6	C4	H8	131.493
C6	C5	H9	126.810

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/6-31G*

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	-0.537
2	H	0.327
3	C	0.018
4	C	0.018
5	C	-0.180
6	C	-0.180
7	H	0.142
8	H	0.142
9	H	0.125
10	H	0.125

<r²>	85.882
(<r²>)^1/2	9.267

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)