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	hartrees
Energy at 0K	-210.025875
Energy at 298.15K	-210.031922
HF Energy	-210.025875
Nuclear repulsion energy	158.722944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3581	3554	31.17
2	A₁	3225	3201	0.09
3	A₁	3197	3172	10.79
4	A₁	1459	1448	6.29
5	A₁	1386	1376	5.83
6	A₁	1139	1130	0.82
7	A₁	1084	1076	4.68
8	A₁	1016	1008	30.45
9	A₁	893	886	0.23
10	A₂	867	860	0.00
11	A₂	667	662	0.00
12	A₂	619	614	0.00
13	B₁	810	804	8.84
14	B₁	715	710	114.88
15	B₁	625	620	4.99
16	B₁	552	547	111.16
17	B₂	3218	3193	11.38
18	B₂	3183	3159	5.00
19	B₂	1544	1532	6.40
20	B₂	1409	1398	9.47
21	B₂	1303	1293	0.29
22	B₂	1154	1145	0.95
23	B₂	1053	1045	23.61
24	B₂	873	867	0.84

Atom	y (Å)	z (Å)
N1	0.000	1.139
H2	0.000	2.154
C3	1.144	0.334
C4	-1.144	0.334
C5	0.720	-0.995
C6	-0.720	-0.995
H7	2.140	0.767
H8	-2.140	0.767
H9	1.367	-1.868
H10	-1.367	-1.868

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0146	1.3994	1.3994	2.2523	2.2523	2.1719	2.1719	3.3039	3.3039
H2	1.0146		2.1498	2.1498	3.2299	3.2299	2.5499	2.5499	4.2483	4.2483
C3	1.3994	2.1498		2.2887	1.3947	2.2895	1.0854	3.3125	2.2136	3.3404
C4	1.3994	2.1498	2.2887		2.2895	1.3947	3.3125	1.0854	3.3404	2.2136
C5	2.2523	3.2299	1.3947	2.2895		1.4405	2.2623	3.3589	1.0872	2.2630
C6	2.2523	3.2299	2.2895	1.3947	1.4405		3.3589	2.2623	2.2630	1.0872
H7	2.1719	2.5499	1.0854	3.3125	2.2623	3.3589		4.2794	2.7461	4.3867
H8	2.1719	2.5499	3.3125	1.0854	3.3589	2.2623	4.2794		4.3867	2.7461
H9	3.3039	4.2483	2.2136	3.3404	1.0872	2.2630	2.7461	4.3867		2.7345
H10	3.3039	4.2483	3.3404	2.2136	2.2630	1.0872	4.3867	2.7461	2.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.434	N1	C3	H7	121.356
N1	C4	C6	107.434	N1	C4	H8	121.356
H2	N1	C3	125.138	H2	N1	C4	125.138
C3	N1	C4	109.724	C3	C5	C6	107.704
C3	C5	H9	125.775	C4	C6	C5	107.704
C4	C6	H10	125.775	C5	C3	H7	131.210
C5	C6	H10	126.522	C6	C4	H8	131.210
C6	C5	H9	126.522

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/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	-0.597
2	H	0.293
3	C	0.085
4	C	0.085
5	C	-0.137
6	C	-0.137
7	H	0.114
8	H	0.114
9	H	0.090
10	H	0.090

<r²>	87.286
(<r²>)^1/2	9.343

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)