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	hartrees
Energy at 0K	-207.016386
Energy at 298.15K
HF Energy	-207.016386
Nuclear repulsion energy	150.543760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3462	3135	0.25
2	A₁	3432	3108	6.67
3	A₁	1698	1537	2.05
4	A₁	1485	1345	4.17
5	A₁	1265	1145	2.61
6	A₁	1132	1025	16.04
7	A₁	1052	953	15.04
8	A₁	950	860	10.65
9	A₂	1114	1009	0.00
10	A₂	876	793	0.00
11	A₂	575	521	0.00
12	B₁	920	833	28.69
13	B₁	803	727	86.18
14	B₁	594	538	23.14
15	B₂	3436	3111	15.68
16	B₂	3424	3100	11.09
17	B₂	1449	1312	46.04
18	B₂	1373	1243	34.28
19	B₂	1073	972	1.63
20	B₂	948	858	0.01
21	B₂	1665i	1508i	1721.82

Atom	y (Å)	z (Å)
N1	0.000	1.243
C2	1.083	0.431
C3	-1.083	0.431
C4	0.669	-0.988
C5	-0.669	-0.988
H6	2.079	0.813
H7	-2.079	0.813
H8	1.329	-1.825
H9	-1.329	-1.825

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3536	1.3536	2.3292	2.3292	2.1226	2.1226	3.3438	3.3438
C2	1.3536		2.1667	1.4787	2.2552	1.0661	3.1850	2.2701	3.3032
C3	1.3536	2.1667		2.2552	1.4787	3.1850	1.0661	3.3032	2.2701
C4	2.3292	1.4787	2.2552		1.3381	2.2873	3.2856	1.0660	2.1662
C5	2.3292	2.2552	1.4787	1.3381		3.2856	2.2873	2.1662	1.0660
H6	2.1226	1.0661	3.1850	2.2873	3.2856		4.1573	2.7432	4.3097
H7	2.1226	3.1850	1.0661	3.2856	2.2873	4.1573		4.3097	2.7432
H8	3.3438	2.2701	3.3032	1.0660	2.1662	2.7432	4.3097		2.6574
H9	3.3438	3.3032	2.2701	2.1662	1.0660	4.3097	2.7432	2.6574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.568	N1	C2	H6	122.171
N1	C3	C5	110.568	N1	C3	H7	122.171
C2	N1	C3	106.322	C2	C4	C5	106.271
C2	C4	H8	125.498	C3	C5	C4	106.271
C3	C5	H9	125.498	C4	C2	H6	127.262
C4	C5	H9	128.231	C5	C3	H7	127.262
C5	C4	H8	128.231

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

using model chemistry: HF/3-21G

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	-0.592
2	C	0.083
3	C	0.083
4	C	-0.300
5	C	-0.300
6	H	0.260
7	H	0.260
8	H	0.253
9	H	0.253

<r²>	82.557
(<r²>)^1/2	9.086

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

using model chemistry: HF/3-21G

States and conformations

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