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	hartrees
Energy at 0K	-209.458653
Energy at 298.15K	-209.463200
HF Energy	-209.458653
Nuclear repulsion energy	151.710929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3143	3.40
2	A₁	3229	3095	2.80
3	A₁	1596	1530	1.08
4	A₁	1476	1415	27.32
5	A₁	1226	1175	3.09
6	A₁	1108	1062	40.15
7	A₁	1062	1018	0.21
8	A₁	881	844	11.50
9	A₂	908	870	0.00
10	A₂	828	793	0.00
11	A₂	489	469	0.00
12	B₁	842	807	0.38
13	B₁	714	684	70.12
14	B₁	541	519	22.91
15	B₂	3258	3123	10.54
16	B₂	3224	3091	25.56
17	B₂	1378	1321	52.70
18	B₂	1303	1249	0.01
19	B₂	1105	1060	6.74
20	B₂	952	913	0.17
21	B₂	682	654	3.43

Atom	y (Å)	z (Å)
N1	0.000	1.242
C2	1.055	0.422
C3	-1.055	0.422
C4	0.677	-0.979
C5	-0.677	-0.979
H6	2.062	0.818
H7	-2.062	0.818
H8	1.349	-1.823
H9	-1.349	-1.823

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3357	1.3357	2.3218	2.3218	2.1051	2.1051	3.3488	3.3488
C2	1.3357		2.1091	1.4510	2.2276	1.0826	3.1417	2.2646	3.2891
C3	1.3357	2.1091		2.2276	1.4510	3.1417	1.0826	3.2891	2.2646
C4	2.3218	1.4510	2.2276		1.3544	2.2690	3.2763	1.0789	2.1949
C5	2.3218	2.2276	1.4510	1.3544		3.2763	2.2690	2.1949	1.0789
H6	2.1051	1.0826	3.1417	2.2690	3.2763		4.1241	2.7363	4.3142
H7	2.1051	3.1417	1.0826	3.2763	2.2690	4.1241		4.3142	2.7363
H8	3.3488	2.2646	3.2891	1.0789	2.1949	2.7363	4.3142		2.6977
H9	3.3488	3.2891	2.2646	2.1949	1.0789	4.3142	2.7363	2.6977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.787	N1	C2	H6	120.668
N1	C3	C5	112.787	N1	C3	H7	120.668
C2	N1	C3	104.281	C2	C4	C5	105.073
C2	C4	H8	126.427	C3	C5	C4	105.073
C3	C5	H9	126.427	C4	C2	H6	126.545
C4	C5	H9	128.501	C5	C3	H7	126.545
C5	C4	H8	128.501

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

using model chemistry: B1B95/6-311G*

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	-0.300
2	C	-0.029
3	C	-0.029
4	C	-0.254
5	C	-0.254
6	H	0.219
7	H	0.219
8	H	0.214
9	H	0.214

<r²>	81.197
(<r²>)^1/2	9.011

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

using model chemistry: B1B95/6-311G*

States and conformations

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