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	hartrees
Energy at 0K	-209.252150
Energy at 298.15K	-209.256535
HF Energy	-209.252150
Nuclear repulsion energy	149.932065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3158	2.43
2	A₁	3142	3099	3.41
3	A₁	1533	1512	0.33
4	A₁	1412	1393	22.24
5	A₁	1177	1161	2.36
6	A₁	1071	1056	36.20
7	A₁	1029	1015	0.22
8	A₁	849	837	10.99
9	A₂	863	851	0.00
10	A₂	778	767	0.00
11	A₂	454	448	0.00
12	B₁	805	794	0.60
13	B₁	687	677	47.15
14	B₁	520	513	20.48
15	B₂	3182	3139	5.42
16	B₂	3139	3096	22.77
17	B₂	1323	1305	42.49
18	B₂	1259	1242	0.24
19	B₂	1065	1051	8.80
20	B₂	916	903	0.05
21	B₂	658	649	1.53

Atom	y (Å)	z (Å)
N1	0.000	1.261
C2	1.066	0.424
C3	-1.066	0.424
C4	0.686	-0.990
C5	-0.686	-0.990
H6	2.086	0.821
H7	-2.086	0.821
H8	1.364	-1.842
H9	-1.364	-1.842

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3552	1.3552	2.3532	2.3532	2.1322	2.1322	3.3902	3.3902
C2	1.3552		2.1320	1.4645	2.2514	1.0943	3.1770	2.2864	3.3234
C3	1.3552	2.1320		2.2514	1.4645	3.1770	1.0943	3.3234	2.2864
C4	2.3532	1.4645	2.2514		1.3715	2.2888	3.3108	1.0896	2.2203
C5	2.3532	2.2514	1.4645	1.3715		3.3108	2.2888	2.2203	1.0896
H6	2.1322	1.0943	3.1770	2.2888	3.3108		4.1723	2.7590	4.3585
H7	2.1322	3.1770	1.0943	3.3108	2.2888	4.1723		4.3585	2.7590
H8	3.3902	2.2864	3.3234	1.0896	2.2203	2.7590	4.3585		2.7286
H9	3.3902	3.3234	2.2864	2.2203	1.0896	4.3585	2.7590	2.7286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.080	N1	C2	H6	120.654
N1	C3	C5	113.080	N1	C3	H7	120.654
C2	N1	C3	103.744	C2	C4	C5	105.048
C2	C4	H8	126.434	C3	C5	C4	105.048
C3	C5	H9	126.434	C4	C2	H6	126.266
C4	C5	H9	128.518	C5	C3	H7	126.266
C5	C4	H8	128.518

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

using model chemistry: PBEPBE/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	-0.401
2	C	0.087
3	C	0.087
4	C	-0.115
5	C	-0.115
6	H	0.119
7	H	0.119
8	H	0.110
9	H	0.110

<r²>	82.547
(<r²>)^1/2	9.086

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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