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	hartrees
Energy at 0K	-210.243721
Energy at 298.15K	-210.249800
HF Energy	-210.243721
Nuclear repulsion energy	161.106887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3544	66.92
2	A₁	3270	3157	0.02
3	A₁	3249	3137	2.98
4	A₁	1500	1448	8.96
5	A₁	1417	1368	4.19
6	A₁	1173	1132	2.08
7	A₁	1094	1056	9.12
8	A₁	1035	999	33.92
9	A₁	905	874	0.40
10	A₂	885	854	0.00
11	A₂	688	665	0.00
12	A₂	629	608	0.00
13	B₁	830	801	1.94
14	B₁	725	700	162.94
15	B₁	639	617	0.05
16	B₁	479	462	72.86
17	B₂	3265	3152	2.37
18	B₂	3239	3127	2.82
19	B₂	1577	1523	3.24
20	B₂	1447	1397	7.41
21	B₂	1317	1271	0.91
22	B₂	1162	1122	2.12
23	B₂	1070	1033	30.01
24	B₂	884	853	1.64

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.126
C3	1.124	0.329
C4	-1.124	0.329
C5	0.725	-0.989
C6	-0.725	-0.989
H7	2.096	0.759
H8	-2.096	0.759
H9	1.419	-1.796
H10	-1.419	-1.796

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9999	1.3784	1.3784	2.2357	2.2357	2.1275	2.1275	3.2482	3.2482
H2	0.9999		2.1199	2.1199	3.1982	3.1982	2.5020	2.5020	4.1706	4.1706
C3	1.3784	2.1199		2.2490	1.3772	2.2707	1.0621	3.2487	2.1449	3.3142
C4	1.3784	2.1199	2.2490		2.2707	1.3772	3.2487	1.0621	3.3142	2.1449
C5	2.2357	3.1982	1.3772	2.2707		1.4492	2.2216	3.3180	1.0645	2.2905
C6	2.2357	3.1982	2.2707	1.3772	1.4492		3.3180	2.2216	2.2905	1.0645
H7	2.1275	2.5020	1.0621	3.2487	2.2216	3.3180		4.1911	2.6428	4.3451
H8	2.1275	2.5020	3.2487	1.0621	3.3180	2.2216	4.1911		4.3451	2.6428
H9	3.2482	4.1706	2.1449	3.3142	1.0645	2.2905	2.6428	4.3451		2.8384
H10	3.2482	4.1706	3.3142	2.1449	2.2905	1.0645	4.3451	2.6428	2.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.453	N1	C3	H7	120.774
N1	C4	C6	108.453	N1	C4	H8	120.774
H2	N1	C3	125.333	H2	N1	C4	125.333
C3	N1	C4	109.334	C3	C5	C6	106.880
C3	C5	H9	122.390	C4	C6	C5	106.880
C4	C6	H10	122.390	C5	C3	H7	130.773
C5	C6	H10	130.731	C6	C4	H8	130.773
C6	C5	H9	130.731

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/TZVP

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	-0.165
2	H	0.236
3	C	-0.136
4	C	-0.136
5	C	-0.135
6	C	-0.135
7	H	0.116
8	H	0.116
9	H	0.119
10	H	0.119

<r²>	85.650
(<r²>)^1/2	9.255

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)