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	hartrees
Energy at 0K	-209.450083
Energy at 298.15K	-209.454674
HF Energy	-209.450083
Nuclear repulsion energy	150.891969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3273	0.06
2	A₁	3232	3232	0.22
3	A₁	1594	1594	1.12
4	A₁	1476	1476	27.02
5	A₁	1217	1217	2.14
6	A₁	1098	1098	38.19
7	A₁	1048	1048	1.13
8	A₁	878	878	9.49
9	A₂	922	922	0.00
10	A₂	846	846	0.00
11	A₂	500	500	0.00
12	B₁	857	857	0.31
13	B₁	716	716	71.93
14	B₁	541	541	22.09
15	B₂	3253	3253	2.86
16	B₂	3228	3228	11.96
17	B₂	1364	1364	53.61
18	B₂	1283	1283	0.20
19	B₂	1086	1086	12.40
20	B₂	954	954	0.41
21	B₂	701	701	0.64

Atom	y (Å)	z (Å)
N1	0.000	1.246
C2	1.063	0.425
C3	-1.063	0.425
C4	0.681	-0.983
C5	-0.681	-0.983
H6	2.076	0.821
H7	-2.076	0.821
H8	1.357	-1.832
H9	-1.357	-1.832

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3424	1.3424	2.3305	2.3305	2.1192	2.1192	3.3633	3.3633
C2	1.3424		2.1250	1.4592	2.2412	1.0884	3.1637	2.2760	3.3089
C3	1.3424	2.1250		2.2412	1.4592	3.1637	1.0884	3.3089	2.2760
C4	2.3305	1.4592	2.2412		1.3618	2.2811	3.2952	1.0851	2.2078
C5	2.3305	2.2412	1.4592	1.3618		3.2952	2.2811	2.2078	1.0851
H6	2.1192	1.0884	3.1637	2.2811	3.2952		4.1525	2.7486	4.3391
H7	2.1192	3.1637	1.0884	3.2952	2.2811	4.1525		4.3391	2.7486
H8	3.3633	2.2760	3.3089	1.0851	2.2078	2.7486	4.3391		2.7147
H9	3.3633	3.3089	2.2760	2.2078	1.0851	4.3391	2.7486	2.7147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.511	N1	C2	H6	120.986
N1	C3	C5	112.511	N1	C3	H7	120.986
C2	N1	C3	104.655	C2	C4	C5	105.161
C2	C4	H8	126.271	C3	C5	C4	105.161
C3	C5	H9	126.271	C4	C2	H6	126.503
C4	C5	H9	128.568	C5	C3	H7	126.503
C5	C4	H8	128.568

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-0.286
2	C	0.193
3	C	0.193
4	C	0.860
5	C	0.860
6	H	-0.418
7	H	-0.418
8	H	-0.492
9	H	-0.492

<r²>	82.245
(<r²>)^1/2	9.069

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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