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	hartrees
Energy at 0K	-209.419539
Energy at 298.15K	-209.424129
HF Energy	-209.419539
Nuclear repulsion energy	151.203263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3127	0.35
2	A₁	3239	3078	1.84
3	A₁	1612	1532	0.44
4	A₁	1493	1418	26.63
5	A₁	1227	1166	2.69
6	A₁	1112	1057	35.87
7	A₁	1063	1010	0.46
8	A₁	885	841	10.62
9	A₂	932	886	0.00
10	A₂	846	804	0.00
11	A₂	502	477	0.00
12	B₁	857	815	1.98
13	B₁	727	691	54.93
14	B₁	547	520	23.32
15	B₂	3270	3108	2.55
16	B₂	3234	3074	19.62
17	B₂	1382	1314	53.68
18	B₂	1305	1241	0.65
19	B₂	1090	1036	22.88
20	B₂	965	918	0.24
21	B₂	705	670	0.00

Atom	y (Å)	z (Å)
N1	0.000	1.246
C2	1.059	0.424
C3	-1.059	0.424
C4	0.679	-0.983
C5	-0.679	-0.983
H6	2.069	0.817
H7	-2.069	0.817
H8	1.354	-1.827
H9	-1.354	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3402	1.3402	2.3298	2.3298	2.1132	2.1132	3.3576	3.3576
C2	1.3402		2.1174	1.4572	2.2359	1.0842	3.1524	2.2700	3.2995
C3	1.3402	2.1174		2.2359	1.4572	3.1524	1.0842	3.2995	2.2700
C4	2.3298	1.4572	2.2359		1.3583	2.2740	3.2852	1.0805	2.2014
C5	2.3298	2.2359	1.4572	1.3583		3.2852	2.2740	2.2014	1.0805
H6	2.1132	1.0842	3.1524	2.2740	3.2852		4.1384	2.7387	4.3252
H7	2.1132	3.1524	1.0842	3.2852	2.2740	4.1384		4.3252	2.7387
H8	3.3576	2.2700	3.2995	1.0805	2.2014	2.7387	4.3252		2.7080
H9	3.3576	3.2995	2.2700	2.2014	1.0805	4.3252	2.7387	2.7080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.722	N1	C2	H6	120.934
N1	C3	C5	112.722	N1	C3	H7	120.934
C2	N1	C3	104.362	C2	C4	C5	105.096
C2	C4	H8	126.255	C3	C5	C4	105.096
C3	C5	H9	126.255	C4	C2	H6	126.343
C4	C5	H9	128.649	C5	C3	H7	126.343
C5	C4	H8	128.649

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

using model chemistry: M06-2X/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	-0.459
2	C	0.101
3	C	0.101
4	C	-0.153
5	C	-0.153
6	H	0.144
7	H	0.144
8	H	0.137
9	H	0.137

<r²>	81.531
(<r²>)^1/2	9.029

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

using model chemistry: M06-2X/6-31G**

States and conformations

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