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	hartrees
Energy at 0K	-208.268785
Energy at 298.15K
HF Energy	-208.268785
Nuclear repulsion energy	152.212560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3061	2.66
2	A₁	3358	3026	3.63
3	A₁	1697	1529	0.01
4	A₁	1569	1413	20.94
5	A₁	1267	1141	0.42
6	A₁	1175	1059	30.67
7	A₁	1085	978	1.88
8	A₁	941	848	14.22
9	A₂	1048	944	0.00
10	A₂	881	793	0.00
11	A₂	558	503	0.00
12	B₁	891	803	8.02
13	B₁	787	709	72.56
14	B₁	591	532	18.37
15	B₂	3375	3040	14.87
16	B₂	3353	3021	22.51
17	B₂	1457	1313	69.28
18	B₂	1397	1259	18.19
19	B₂	1113	1003	1.00
20	B₂	968	872	0.48
21	B₂	583i	525i	410.28

Atom	y (Å)	z (Å)
N1	0.000	1.232
C2	1.058	0.427
C3	-1.058	0.427
C4	0.668	-0.979
C5	-0.668	-0.979
H6	2.057	0.814
H7	-2.057	0.814
H8	1.334	-1.816
H9	-1.334	-1.816

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3297	1.3297	2.3095	2.3095	2.0986	2.0986	3.3268	3.3268
C2	1.3297		2.1158	1.4581	2.2257	1.0714	3.1386	2.2591	3.2782
C3	1.3297	2.1158		2.2257	1.4581	3.1386	1.0714	3.2782	2.2591
C4	2.3095	1.4581	2.2257		1.3364	2.2677	3.2618	1.0694	2.1698
C5	2.3095	2.2257	1.4581	1.3364		3.2618	2.2677	2.1698	1.0694
H6	2.0986	1.0714	3.1386	2.2677	3.2618		4.1133	2.7277	4.2908
H7	2.0986	3.1386	1.0714	3.2618	2.2677	4.1133		4.2908	2.7277
H8	3.3268	2.2591	3.2782	1.0694	2.1698	2.7277	4.2908		2.6672
H9	3.3268	3.2782	2.2591	2.1698	1.0694	4.2908	2.7277	2.6672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.789	N1	C2	H6	121.488
N1	C3	C5	111.789	N1	C3	H7	121.488
C2	N1	C3	105.422	C2	C4	C5	105.500
C2	C4	H8	126.021	C3	C5	C4	105.500
C3	C5	H9	126.021	C4	C2	H6	126.723
C4	C5	H9	128.479	C5	C3	H7	126.723
C5	C4	H8	128.479

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

using model chemistry: ROHF/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	-0.233
2	C	-0.040
3	C	-0.040
4	C	-0.200
5	C	-0.200
6	H	0.176
7	H	0.176
8	H	0.181
9	H	0.181

<r²>	81.047
(<r²>)^1/2	9.003

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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