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	hartrees
Energy at 0K	-209.481426
Energy at 298.15K	-209.485962
HF Energy	-209.481426
Nuclear repulsion energy	151.859576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3144	0.88
2	A₁	3234	3094	0.92
3	A₁	1590	1522	1.40
4	A₁	1466	1403	25.53
5	A₁	1223	1170	3.87
6	A₁	1105	1058	42.52
7	A₁	1060	1014	0.00
8	A₁	884	846	9.63
9	A₂	891	853	0.00
10	A₂	815	780	0.00
11	A₂	474	454	0.00
12	B₁	838	802	0.20
13	B₁	717	686	70.28
14	B₁	540	516	20.85
15	B₂	3265	3125	4.01
16	B₂	3229	3090	16.85
17	B₂	1373	1314	53.07
18	B₂	1305	1249	0.00
19	B₂	1101	1054	6.82
20	B₂	950	909	0.12
21	B₂	675	646	3.68

Atom	y (Å)	z (Å)
N1	0.000	1.239
C2	1.055	0.422
C3	-1.055	0.422
C4	0.676	-0.977
C5	-0.676	-0.977
H6	2.062	0.816
H7	-2.062	0.816
H8	1.347	-1.820
H9	-1.347	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3346	1.3346	2.3175	2.3175	2.1047	2.1047	3.3424	3.3424
C2	1.3346		2.1105	1.4499	2.2264	1.0806	3.1417	2.2606	3.2860
C3	1.3346	2.1105		2.2264	1.4499	3.1417	1.0806	3.2860	2.2606
C4	2.3175	1.4499	2.2264		1.3526	2.2660	3.2729	1.0769	2.1919
C5	2.3175	2.2264	1.4499	1.3526		3.2729	2.2660	2.1919	1.0769
H6	2.1047	1.0806	3.1417	2.2660	3.2729		4.1233	2.7304	4.3089
H7	2.1047	3.1417	1.0806	3.2729	2.2660	4.1233		4.3089	2.7304
H8	3.3424	2.2606	3.2860	1.0769	2.1919	2.7304	4.3089		2.6948
H9	3.3424	3.2860	2.2606	2.1919	1.0769	4.3089	2.7304	2.6948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.599	N1	C2	H6	120.886
N1	C3	C5	112.599	N1	C3	H7	120.886
C2	N1	C3	104.499	C2	C4	C5	105.152
C2	C4	H8	126.296	C3	C5	C4	105.152
C3	C5	H9	126.296	C4	C2	H6	126.515
C4	C5	H9	128.552	C5	C3	H7	126.515
C5	C4	H8	128.552

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

using model chemistry: B1B95/TZVP

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	-0.113
2	C	-0.096
3	C	-0.096
4	C	-0.118
5	C	-0.118
6	H	0.128
7	H	0.128
8	H	0.143
9	H	0.143

<r²>	81.235
(<r²>)^1/2	9.013

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

using model chemistry: B1B95/TZVP

States and conformations

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