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	hartrees
Energy at 0K	-209.433751
Energy at 298.15K	-209.438368
HF Energy	-209.140341
Nuclear repulsion energy	151.420559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3140	1.05
2	A₁	3230	3099	0.47
3	A₁	1564	1501	2.39
4	A₁	1444	1385	23.97
5	A₁	1212	1163	3.73
6	A₁	1097	1053	40.80
7	A₁	1056	1013	0.37
8	A₁	883	847	10.66
9	A₂	937	899	0.00
10	A₂	850	815	0.00
11	A₂	503	482	0.00
12	B₁	864	829	0.26
13	B₁	726	697	68.77
14	B₁	548	526	20.17
15	B₂	3251	3119	4.50
16	B₂	3224	3093	11.83
17	B₂	1375	1319	36.45
18	B₂	1306	1253	0.00
19	B₂	1088	1044	10.14
20	B₂	956	917	0.23
21	B₂	716	687	0.62

Atom	y (Å)	z (Å)
N1	0.000	1.242
C2	1.061	0.422
C3	-1.061	0.422
C4	0.679	-0.979
C5	-0.679	-0.979
H6	2.066	0.815
H7	-2.066	0.815
H8	1.347	-1.822
H9	-1.347	-1.822

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3410	1.3410	2.3223	2.3223	2.1094	2.1094	3.3468	3.3468
C2	1.3410		2.1229	1.4523	2.2347	1.0786	3.1519	2.2623	3.2921
C3	1.3410	2.1229		2.2347	1.4523	3.1519	1.0786	3.2921	2.2623
C4	2.3223	1.4523	2.2347		1.3589	2.2675	3.2796	1.0754	2.1950
C5	2.3223	2.2347	1.4523	1.3589		3.2796	2.2675	2.1950	1.0754
H6	2.1094	1.0786	3.1519	2.2675	3.2796		4.1316	2.7334	4.3132
H7	2.1094	3.1519	1.0786	3.2796	2.2675	4.1316		4.3132	2.7334
H8	3.3468	2.2623	3.2921	1.0754	2.1950	2.7334	4.3132		2.6944
H9	3.3468	3.2921	2.2623	2.1950	1.0754	4.3132	2.7334	2.6944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.422	N1	C2	H6	120.955
N1	C3	C5	112.422	N1	C3	H7	120.955
C2	N1	C3	104.659	C2	C4	C5	105.249
C2	C4	H8	126.367	C3	C5	C4	105.249
C3	C5	H9	126.367	C4	C2	H6	126.623
C4	C5	H9	128.384	C5	C3	H7	126.623
C5	C4	H8	128.384

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

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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