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	hartrees
Energy at 0K	-209.978008
Energy at 298.15K
HF Energy	-209.978008
Nuclear repulsion energy	160.515028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3592	3567	51.73
2	A₁	3198	3176	0.09
3	A₁	3178	3156	3.69
4	A₁	1460	1450	6.49
5	A₁	1389	1379	2.55
6	A₁	1152	1144	2.26
7	A₁	1069	1062	4.92
8	A₁	1011	1004	27.77
9	A₁	873	867	0.08
10	A₂	839	833	0.00
11	A₂	652	647	0.00
12	A₂	613	608	0.00
13	B₁	790	784	3.33
14	B₁	699	695	140.34
15	B₁	627	623	0.04
16	B₁	464	461	59.24
17	B₂	3192	3170	3.77
18	B₂	3167	3145	2.37
19	B₂	1529	1518	2.26
20	B₂	1416	1406	4.56
21	B₂	1267	1258	1.54
22	B₂	1129	1121	3.05
23	B₂	1038	1031	26.09
24	B₂	850	844	0.96

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.133
C3	1.127	0.334
C4	-1.127	0.334
C5	0.712	-0.985
C6	-0.712	-0.985
H7	2.119	0.771
H8	-2.119	0.771
H9	1.363	-1.853
H10	-1.363	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0112	1.3752	1.3752	2.2243	2.2243	2.1478	2.1478	3.2726	3.2726
H2	1.0112		2.1233	2.1233	3.1988	3.1988	2.5192	2.5192	4.2131	4.2131
C3	1.3752	2.1233		2.2535	1.3826	2.2626	1.0842	3.2749	2.1995	3.3137
C4	1.3752	2.1233	2.2535		2.2626	1.3826	3.2749	1.0842	3.3137	2.1995
C5	2.2243	3.1988	1.3826	2.2626		1.4235	2.2502	3.3311	1.0851	2.2490
C6	2.2243	3.1988	2.2626	1.3826	1.4235		3.3311	2.2502	2.2490	1.0851
H7	2.1478	2.5192	1.0842	3.2749	2.2502	3.3311		4.2378	2.7306	4.3599
H8	2.1478	2.5192	3.2749	1.0842	3.3311	2.2502	4.2378		4.3599	2.7306
H9	3.2726	4.2131	2.1995	3.3137	1.0851	2.2490	2.7306	4.3599		2.7261
H10	3.2726	4.2131	3.3137	2.1995	2.2490	1.0851	4.3599	2.7306	2.7261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.520	N1	C3	H7	121.236
N1	C4	C6	107.520	N1	C4	H8	121.236
H2	N1	C3	124.986	H2	N1	C4	124.986
C3	N1	C4	110.028	C3	C5	C6	107.466
C3	C5	H9	125.648	C4	C6	C5	107.466
C4	C6	H10	125.648	C5	C3	H7	131.244
C5	C6	H10	126.886	C6	C4	H8	131.244
C6	C5	H9	126.886

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/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	0.014
2	H	0.137
3	C	-0.125
4	C	-0.125
5	C	-0.140
6	C	-0.140
7	H	0.098
8	H	0.098
9	H	0.091
10	H	0.091

<r²>	86.013
(<r²>)^1/2	9.274

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)