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	hartrees
Energy at 0K	-209.472577
Energy at 298.15K	-209.477107
HF Energy	-209.472577
Nuclear repulsion energy	151.182232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3135	3.52
2	A₁	3211	3091	2.78
3	A₁	1576	1517	0.96
4	A₁	1455	1401	25.54
5	A₁	1214	1169	3.16
6	A₁	1098	1058	42.56
7	A₁	1053	1014	0.00
8	A₁	881	849	11.38
9	A₂	902	868	0.00
10	A₂	820	789	0.00
11	A₂	490	472	0.00
12	B₁	833	802	0.51
13	B₁	710	683	71.98
14	B₁	542	522	23.59
15	B₂	3236	3115	11.25
16	B₂	3206	3087	23.94
17	B₂	1364	1314	52.59
18	B₂	1296	1248	0.03
19	B₂	1090	1049	6.50
20	B₂	943	908	0.08
21	B₂	682	656	4.31

Atom	y (Å)	z (Å)
N1	0.000	1.246
C2	1.059	0.424
C3	-1.059	0.424
C4	0.679	-0.982
C5	-0.679	-0.982
H6	2.069	0.821
H7	-2.069	0.821
H8	1.352	-1.830
H9	-1.352	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3407	1.3407	2.3291	2.3291	2.1121	2.1121	3.3591	3.3591
C2	1.3407		2.1186	1.4565	2.2360	1.0852	3.1535	2.2723	3.3000
C3	1.3407	2.1186		2.2360	1.4565	3.1535	1.0852	3.3000	2.2723
C4	2.3291	1.4565	2.2360		1.3586	2.2769	3.2873	1.0817	2.2005
C5	2.3291	2.2360	1.4565	1.3586		3.2873	2.2769	2.2005	1.0817
H6	2.1121	1.0852	3.1535	2.2769	3.2873		4.1381	2.7463	4.3276
H7	2.1121	3.1535	1.0852	3.2873	2.2769	4.1381		4.3276	2.7463
H8	3.3591	2.2723	3.3000	1.0817	2.2005	2.7463	4.3276		2.7030
H9	3.3591	3.3000	2.2723	2.2005	1.0817	4.3276	2.7463	2.7030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.681	N1	C2	H6	120.708
N1	C3	C5	112.681	N1	C3	H7	120.708
C2	N1	C3	104.391	C2	C4	C5	105.124
C2	C4	H8	126.453	C3	C5	C4	105.124
C3	C5	H9	126.453	C4	C2	H6	126.611
C4	C5	H9	128.423	C5	C3	H7	126.611
C5	C4	H8	128.423

All results from a given calculation for C₄H₄N (pyrrolide radical)

using model chemistry: B3PW91/6-311G*

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	-0.306
2	C	-0.024
3	C	-0.024
4	C	-0.254
5	C	-0.254
6	H	0.219
7	H	0.219
8	H	0.213
9	H	0.213

<r²>	81.659
(<r²>)^1/2	9.037

All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₄N (pyrrolide radical)