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	hartrees
Energy at 0K	-208.124861
Energy at 298.15K
HF Energy	-208.124861
Nuclear repulsion energy	150.105267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3138	3.44
2	A₁	3458	3112	5.71
3	A₁	1696	1526	0.87
4	A₁	1527	1374	7.82
5	A₁	1253	1128	1.12
6	A₁	1150	1035	35.94
7	A₁	1098	988	3.21
8	A₁	947	852	10.04
9	A₂	1063	957	0.00
10	A₂	846	761	0.00
11	A₂	560	504	0.00
12	B₁	886	798	42.62
13	B₁	776	698	87.34
14	B₁	581	523	21.20
15	B₂	3459	3113	71.29
16	B₂	3450	3104	10.54
17	B₂	1450	1305	55.87
18	B₂	1373	1236	47.14
19	B₂	1103	993	1.66
20	B₂	959	863	0.12
21	B₂	3283i	2954i	22028.86

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.087	0.430
C3	-1.087	0.430
C4	0.676	-0.989
C5	-0.676	-0.989
H6	2.081	0.821
H7	-2.081	0.821
H8	1.337	-1.827
H9	-1.337	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3583	1.3583	2.3345	2.3345	2.1235	2.1235	3.3508	3.3508
C2	1.3583		2.1732	1.4776	2.2631	1.0679	3.1912	2.2713	3.3121
C3	1.3583	2.1732		2.2631	1.4776	3.1912	1.0679	3.3121	2.2713
C4	2.3345	1.4776	2.2631		1.3522	2.2908	3.2977	1.0673	2.1805
C5	2.3345	2.2631	1.4776	1.3522		3.2977	2.2908	2.1805	1.0673
H6	2.1235	1.0679	3.1912	2.2908	3.2977		4.1613	2.7502	4.3233
H7	2.1235	3.1912	1.0679	3.2977	2.2908	4.1613		4.3233	2.7502
H8	3.3508	2.2713	3.3121	1.0673	2.1805	2.7502	4.3233		2.6739
H9	3.3508	3.3121	2.2713	2.1805	1.0673	4.3233	2.7502	2.6739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.743	N1	C2	H6	121.689
N1	C3	C5	110.743	N1	C3	H7	121.689
C2	N1	C3	106.253	C2	C4	C5	106.130
C2	C4	H8	125.611	C3	C5	C4	106.130
C3	C5	H9	125.611	C4	C2	H6	127.567
C4	C5	H9	128.259	C5	C3	H7	127.567
C5	C4	H8	128.259

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

using model chemistry: HF/LANL2DZ

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	-0.234
2	C	-0.121
3	C	-0.121
4	C	-0.234
5	C	-0.234
6	H	0.238
7	H	0.238
8	H	0.234
9	H	0.234

<r²>	83.260
(<r²>)^1/2	9.125

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

using model chemistry: HF/LANL2DZ

States and conformations

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