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	hartrees
Energy at 0K	-208.271392
Energy at 298.15K
HF Energy	-208.271392
Nuclear repulsion energy	152.225268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3073	1.92
2	A₁	3361	3040	2.56
3	A₁	1693	1532	0.25
4	A₁	1567	1417	21.66
5	A₁	1266	1146	0.56
6	A₁	1174	1062	30.06
7	A₁	1085	981	2.40
8	A₁	940	851	13.10
9	A₂	1050	950	0.00
10	A₂	882	798	0.00
11	A₂	557	504	0.00
12	B₁	893	808	7.68
13	B₁	787	712	78.07
14	B₁	590	534	17.39
15	B₂	3376	3054	13.96
16	B₂	3356	3036	18.98
17	B₂	1457	1318	68.03
18	B₂	1398	1265	17.65
19	B₂	1115	1008	1.45
20	B₂	969	877	0.67
21	B₂	528i	478i	398.68

Atom	y (Å)	z (Å)
N1	0.000	1.231
C2	1.058	0.427
C3	-1.058	0.427
C4	0.668	-0.978
C5	-0.668	-0.978
H6	2.057	0.815
H7	-2.057	0.815
H8	1.333	-1.816
H9	-1.333	-1.816

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3295	1.3295	2.3083	2.3083	2.0983	2.0983	3.3260	3.3260
C2	1.3295		2.1166	1.4578	2.2259	1.0713	3.1390	2.2592	3.2782
C3	1.3295	2.1166		2.2259	1.4578	3.1390	1.0713	3.2782	2.2592
C4	2.3083	1.4578	2.2259		1.3367	2.2678	3.2621	1.0694	2.1697
C5	2.3083	2.2259	1.4578	1.3367		3.2621	2.2678	2.1697	1.0694
H6	2.0983	1.0713	3.1390	2.2678	3.2621		4.1132	2.7287	4.2909
H7	2.0983	3.1390	1.0713	3.2621	2.2678	4.1132		4.2909	2.7287
H8	3.3260	2.2592	3.2782	1.0694	2.1697	2.7287	4.2909		2.6660
H9	3.3260	3.2782	2.2592	2.1697	1.0694	4.2909	2.7287	2.6660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.738	N1	C2	H6	121.482
N1	C3	C5	111.738	N1	C3	H7	121.482
C2	N1	C3	105.496	C2	C4	C5	105.514
C2	C4	H8	126.058	C3	C5	C4	105.514
C3	C5	H9	126.058	C4	C2	H6	126.780
C4	C5	H9	128.428	C5	C3	H7	126.780
C5	C4	H8	128.428

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

using model chemistry: HF/daug-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	-1.460
2	C	-0.915
3	C	-0.915
4	C	-0.295
5	C	-0.295
6	H	1.177
7	H	1.177
8	H	0.763
9	H	0.763

<r²>	81.172
(<r²>)^1/2	9.010

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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