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	hartrees
Energy at 0K	-209.908849
Energy at 298.15K	-209.914755
HF Energy	-209.908849
Nuclear repulsion energy	160.042522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3610	3561	47.80
2	A₁	3220	3176	0.11
3	A₁	3199	3155	4.54
4	A₁	1476	1456	8.29
5	A₁	1409	1389	3.08
6	A₁	1158	1142	2.65
7	A₁	1079	1064	5.03
8	A₁	1020	1006	24.95
9	A₁	870	858	0.04
10	A₂	834	823	0.00
11	A₂	635	627	0.00
12	A₂	611	602	0.00
13	B₁	779	768	7.65
14	B₁	701	691	114.98
15	B₁	626	618	1.75
16	B₁	449	443	66.75
17	B₂	3214	3170	5.30
18	B₂	3188	3144	2.45
19	B₂	1547	1526	3.27
20	B₂	1438	1419	5.89
21	B₂	1271	1253	2.57
22	B₂	1139	1124	3.29
23	B₂	1046	1032	24.05
24	B₂	845	833	0.92

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.139
C3	1.130	0.334
C4	-1.130	0.334
C5	0.714	-0.989
C6	-0.714	-0.989
H7	2.124	0.775
H8	-2.124	0.775
H9	1.366	-1.860
H10	-1.366	-1.860

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0139	1.3793	1.3793	2.2312	2.2312	2.1528	2.1528	3.2830	3.2830
H2	1.0139		2.1294	2.1294	3.2083	3.2083	2.5245	2.5245	4.2261	4.2261
C3	1.3793	2.1294		2.2598	1.3870	2.2691	1.0874	3.2837	2.2069	3.3234
C4	1.3793	2.1294	2.2598		2.2691	1.3870	3.2837	1.0874	3.3234	2.2069
C5	2.2312	3.2083	1.3870	2.2691		1.4272	2.2582	3.3410	1.0885	2.2549
C6	2.2312	3.2083	2.2691	1.3870	1.4272		3.3410	2.2582	2.2549	1.0885
H7	2.1528	2.5245	1.0874	3.2837	2.2582	3.3410		4.2481	2.7416	4.3731
H8	2.1528	2.5245	3.2837	1.0874	3.3410	2.2582	4.2481		4.3731	2.7416
H9	3.2830	4.2261	2.2069	3.3234	1.0885	2.2549	2.7416	4.3731		2.7324
H10	3.2830	4.2261	3.3234	2.2069	2.2549	1.0885	4.3731	2.7416	2.7324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.528	N1	C3	H7	121.106
N1	C4	C6	107.528	N1	C4	H8	121.106
H2	N1	C3	124.995	H2	N1	C4	124.995
C3	N1	C4	110.009	C3	C5	C6	107.468
C3	C5	H9	125.697	C4	C6	C5	107.468
C4	C6	H10	125.697	C5	C3	H7	131.367
C5	C6	H10	126.835	C6	C4	H8	131.367
C6	C5	H9	126.835

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/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	-0.470
2	H	0.264
3	C	0.053
4	C	0.053
5	C	-0.143
6	C	-0.143
7	H	0.105
8	H	0.105
9	H	0.087
10	H	0.087

<r²>	85.966
(<r²>)^1/2	9.272

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)