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	hartrees
Energy at 0K	-209.073872
Energy at 298.15K
HF Energy	-209.073872
Nuclear repulsion energy	161.878116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3589	3589	75.49
2	A₁	3198	3198	0.04
3	A₁	3179	3179	0.10
4	A₁	1479	1479	8.57
5	A₁	1416	1416	1.55
6	A₁	1184	1184	2.77
7	A₁	1072	1072	6.05
8	A₁	1015	1015	27.59
9	A₁	882	882	0.07
10	A₂	861	861	0.00
11	A₂	670	670	0.00
12	A₂	623	623	0.00
13	B₁	812	812	1.15
14	B₁	701	701	155.33
15	B₁	640	640	0.16
16	B₁	522	522	72.77
17	B₂	3191	3191	0.01
18	B₂	3168	3168	1.36
19	B₂	1544	1544	1.45
20	B₂	1442	1442	4.02
21	B₂	1265	1265	3.05
22	B₂	1131	1131	6.22
23	B₂	1038	1038	28.67
24	B₂	853	853	1.04

Atom	y (Å)	z (Å)
N1	0.000	1.110
H2	0.000	2.124
C3	1.114	0.332
C4	-1.114	0.332
C5	0.704	-0.976
C6	-0.704	-0.976
H7	2.109	0.767
H8	-2.109	0.767
H9	1.357	-1.844
H10	-1.357	-1.844

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0137	1.3592	1.3592	2.2020	2.2020	2.1362	2.1362	3.2511	3.2511
H2	1.0137		2.1102	2.1102	3.1790	3.1790	2.5073	2.5073	4.1936	4.1936
C3	1.3592	2.1102		2.2284	1.3707	2.2401	1.0854	3.2520	2.1894	3.2928
C4	1.3592	2.1102	2.2284		2.2401	1.3707	3.2520	1.0854	3.2928	2.1894
C5	2.2020	3.1790	1.3707	2.2401		1.4087	2.2385	3.3093	1.0860	2.2368
C6	2.2020	3.1790	2.2401	1.3707	1.4087		3.3093	2.2385	2.2368	1.0860
H7	2.1362	2.5073	1.0854	3.2520	2.2385	3.3093		4.2170	2.7172	4.3393
H8	2.1362	2.5073	3.2520	1.0854	3.3093	2.2385	4.2170		4.3393	2.7172
H9	3.2511	4.1936	2.1894	3.2928	1.0860	2.2368	2.7172	4.3393		2.7144
H10	3.2511	4.1936	3.2928	2.1894	2.2368	1.0860	4.3393	2.7172	2.7144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.539	N1	C3	H7	121.415
N1	C4	C6	107.539	N1	C4	H8	121.415
H2	N1	C3	124.939	H2	N1	C4	124.939
C3	N1	C4	110.123	C3	C5	C6	107.400
C3	C5	H9	125.650	C4	C6	C5	107.400
C4	C6	H10	125.650	C5	C3	H7	131.046
C5	C6	H10	126.950	C6	C4	H8	131.046
C6	C5	H9	126.950

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: SVWN/6-311+G(3df,2p)

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	-0.777
2	H	0.183
3	C	0.062
4	C	0.062
5	C	-0.089
6	C	-0.089
7	H	0.169
8	H	0.169
9	H	0.155
10	H	0.155

<r²>	85.063
(<r²>)^1/2	9.223

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)