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	hartrees
Energy at 0K	-209.082718
Energy at 298.15K
HF Energy	-209.082718
Nuclear repulsion energy	161.784878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3584	3556	72.70
2	A₁	3199	3174	0.03
3	A₁	3180	3155	0.13
4	A₁	1476	1464	8.94
5	A₁	1415	1404	1.49
6	A₁	1182	1173	2.87
7	A₁	1068	1060	6.01
8	A₁	1012	1004	27.29
9	A₁	880	873	0.06
10	A₂	859	852	0.00
11	A₂	671	666	0.00
12	A₂	623	618	0.00
13	B₁	812	805	1.12
14	B₁	702	696	153.07
15	B₁	640	635	0.40
16	B₁	527	523	73.29
17	B₂	3193	3167	0.01
18	B₂	3170	3145	1.41
19	B₂	1542	1530	1.31
20	B₂	1443	1431	3.86
21	B₂	1261	1251	3.09
22	B₂	1128	1119	5.96
23	B₂	1035	1027	28.17
24	B₂	856	849	0.99

Atom	y (Å)	z (Å)
N1	0.000	1.111
H2	0.000	2.124
C3	1.115	0.332
C4	-1.115	0.332
C5	0.705	-0.977
C6	-0.705	-0.977
H7	2.109	0.767
H8	-2.109	0.767
H9	1.358	-1.845
H10	-1.358	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0133	1.3601	1.3601	2.2033	2.2033	2.1372	2.1372	3.2525	3.2525
H2	1.0133		2.1106	2.1106	3.1799	3.1799	2.5079	2.5079	4.1947	4.1947
C3	1.3601	2.1106		2.2303	1.3717	2.2417	1.0855	3.2539	2.1904	3.2945
C4	1.3601	2.1106	2.2303		2.2417	1.3717	3.2539	1.0855	3.2945	2.1904
C5	2.2033	3.1799	1.3717	2.2417		1.4095	2.2397	3.3110	1.0862	2.2377
C6	2.2033	3.1799	2.2417	1.3717	1.4095		3.3110	2.2397	2.2377	1.0862
H7	2.1372	2.5079	1.0855	3.2539	2.2397	3.3110		4.2189	2.7185	4.3412
H8	2.1372	2.5079	3.2539	1.0855	3.3110	2.2397	4.2189		4.3412	2.7185
H9	3.2525	4.1947	2.1904	3.2945	1.0862	2.2377	2.7185	4.3412		2.7154
H10	3.2525	4.1947	3.2945	2.1904	2.2377	1.0862	4.3412	2.7185	2.7154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.515	N1	C3	H7	121.421
N1	C4	C6	107.515	N1	C4	H8	121.421
H2	N1	C3	124.924	H2	N1	C4	124.924
C3	N1	C4	110.152	C3	C5	C6	107.409
C3	C5	H9	125.639	C4	C6	C5	107.409
C4	C6	H10	125.639	C5	C3	H7	131.064
C5	C6	H10	126.952	C6	C4	H8	131.064
C6	C5	H9	126.952

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: SVWN/aug-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	0.109
2	H	0.016
3	C	-0.500
4	C	-0.500
5	C	-0.354
6	C	-0.354
7	H	0.504
8	H	0.504
9	H	0.288
10	H	0.288

<r²>	85.147
(<r²>)^1/2	9.228

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)