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	hartrees
Energy at 0K	-209.416708
Energy at 298.15K	-209.421247
HF Energy	-209.416708
Nuclear repulsion energy	151.481233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3136	1.90
2	A₁	3251	3086	3.23
3	A₁	1609	1527	0.49
4	A₁	1488	1412	26.25
5	A₁	1228	1166	2.85
6	A₁	1116	1059	36.02
7	A₁	1069	1014	0.25
8	A₁	878	834	11.54
9	A₂	913	866	0.00
10	A₂	830	788	0.00
11	A₂	490	466	0.00
12	B₁	844	801	0.92
13	B₁	720	683	54.28
14	B₁	542	515	21.66
15	B₂	3284	3117	6.45
16	B₂	3247	3082	23.37
17	B₂	1386	1316	50.18
18	B₂	1313	1246	0.02
19	B₂	1113	1057	7.65
20	B₂	960	911	0.00
21	B₂	686	651	3.66

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.055	0.422
C3	-1.055	0.422
C4	0.679	-0.980
C5	-0.679	-0.980
H6	2.065	0.816
H7	-2.065	0.816
H8	1.353	-1.824
H9	-1.353	-1.824

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3386	1.3386	2.3270	2.3270	2.1096	2.1096	3.3546	3.3546
C2	1.3386		2.1105	1.4521	2.2300	1.0842	3.1454	2.2657	3.2932
C3	1.3386	2.1105		2.2300	1.4521	3.1454	1.0842	3.2932	2.2657
C4	2.3270	1.4521	2.2300		1.3572	2.2693	3.2796	1.0802	2.1999
C5	2.3270	2.2300	1.4521	1.3572		3.2796	2.2693	2.1999	1.0802
H6	2.1096	1.0842	3.1454	2.2693	3.2796		4.1307	2.7343	4.3191
H7	2.1096	3.1454	1.0842	3.2796	2.2693	4.1307		4.3191	2.7343
H8	3.3546	2.2657	3.2932	1.0802	2.1999	2.7343	4.3191		2.7062
H9	3.3546	3.2932	2.2657	2.1999	1.0802	4.3191	2.7343	2.7062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.933	N1	C2	H6	120.729
N1	C3	C5	112.933	N1	C3	H7	120.729
C2	N1	C3	104.064	C2	C4	C5	105.035
C2	C4	H8	126.323	C3	C5	C4	105.035
C3	C5	H9	126.323	C4	C2	H6	126.338
C4	C5	H9	128.642	C5	C3	H7	126.338
C5	C4	H8	128.642

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

using model chemistry: B1B95/6-31G*

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	-0.416
2	C	0.041
3	C	0.041
4	C	-0.183
5	C	-0.183
6	H	0.177
7	H	0.177
8	H	0.172
9	H	0.172

<r²>	81.157
(<r²>)^1/2	9.009

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

using model chemistry: B1B95/6-31G*

States and conformations

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