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	hartrees
Energy at 0K	-209.281359
Energy at 298.15K	-209.285906
HF Energy	-209.281359
Nuclear repulsion energy	151.166205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3136	1.79
2	A₁	3250	3091	3.10
3	A₁	1601	1523	0.33
4	A₁	1480	1408	25.40
5	A₁	1224	1164	2.68
6	A₁	1113	1058	37.47
7	A₁	1066	1014	0.08
8	A₁	883	840	11.51
9	A₂	912	868	0.00
10	A₂	828	788	0.00
11	A₂	497	472	0.00
12	B₁	840	798	1.21
13	B₁	720	684	56.02
14	B₁	546	520	22.28
15	B₂	3278	3117	6.91
16	B₂	3246	3087	21.87
17	B₂	1380	1312	51.55
18	B₂	1311	1247	0.00
19	B₂	1105	1051	6.36
20	B₂	957	910	0.04
21	B₂	695	661	5.95

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.058	0.423
C3	-1.058	0.423
C4	0.680	-0.982
C5	-0.680	-0.982
H6	2.070	0.818
H7	-2.070	0.818
H8	1.355	-1.828
H9	-1.355	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3413	1.3413	2.3309	2.3309	2.1142	2.1142	3.3608	3.3608
C2	1.3413		2.1165	1.4556	2.2351	1.0859	3.1530	2.2710	3.3002
C3	1.3413	2.1165		2.2351	1.4556	3.1530	1.0859	3.3002	2.2710
C4	2.3309	1.4556	2.2351		1.3593	2.2744	3.2864	1.0823	2.2031
C5	2.3309	2.2351	1.4556	1.3593		3.2864	2.2744	2.2031	1.0823
H6	2.1142	1.0859	3.1530	2.2744	3.2864		4.1401	2.7409	4.3277
H7	2.1142	3.1530	1.0859	3.2864	2.2744	4.1401		4.3277	2.7409
H8	3.3608	2.2710	3.3002	1.0823	2.2031	2.7409	4.3277		2.7092
H9	3.3608	3.3002	2.2710	2.2031	1.0823	4.3277	2.7409	2.7092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.835	N1	C2	H6	120.795
N1	C3	C5	112.835	N1	C3	H7	120.795
C2	N1	C3	104.179	C2	C4	C5	105.076
C2	C4	H8	126.340	C3	C5	C4	105.076
C3	C5	H9	126.340	C4	C2	H6	126.371
C4	C5	H9	128.585	C5	C3	H7	126.371
C5	C4	H8	128.585

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

using model chemistry: HSEh1PBE/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	-0.420
2	C	0.037
3	C	0.037
4	C	-0.193
5	C	-0.193
6	H	0.185
7	H	0.185
8	H	0.181
9	H	0.181

<r²>	81.462
(<r²>)^1/2	9.026

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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