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	hartrees
Energy at 0K	-209.304636
Energy at 298.15K	-209.309188
HF Energy	-209.081202
Nuclear repulsion energy	150.707204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3144	1.29
2	A₁	3263	3107	0.86
3	A₁	1574	1499	2.72
4	A₁	1459	1389	25.61
5	A₁	1214	1156	5.25
6	A₁	1105	1052	42.04
7	A₁	1064	1014	0.16
8	A₁	883	841	8.62
9	A₂	880	838	0.00
10	A₂	826	787	0.00
11	A₂	487	464	0.00
12	B₁	831	791	0.02
13	B₁	709	675	80.32
14	B₁	542	516	21.71
15	B₂	3282	3126	5.69
16	B₂	3259	3103	12.81
17	B₂	1384	1319	37.77
18	B₂	1315	1252	0.14
19	B₂	1094	1042	12.94
20	B₂	966	920	0.28
21	B₂	726	691	0.48

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.065	0.424
C3	-1.065	0.424
C4	0.683	-0.984
C5	-0.683	-0.984
H6	2.073	0.819
H7	-2.073	0.819
H8	1.355	-1.829
H9	-1.355	-1.829

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3480	1.3480	2.3356	2.3356	2.1173	2.1173	3.3634	3.3634
C2	1.3480		2.1308	1.4585	2.2448	1.0822	3.1631	2.2709	3.3066
C3	1.3480	2.1308		2.2448	1.4585	3.1631	1.0822	3.3066	2.2709
C4	2.3356	1.4585	2.2448		1.3668	2.2759	3.2934	1.0795	2.2069
C5	2.3356	2.2448	1.4585	1.3668		3.2934	2.2759	2.2069	1.0795
H6	2.1173	1.0822	3.1631	2.2759	3.2934		4.1459	2.7428	4.3315
H7	2.1173	3.1631	1.0822	3.2934	2.2759	4.1459		4.3315	2.7428
H8	3.3634	2.2709	3.3066	1.0795	2.2069	2.7428	4.3315		2.7109
H9	3.3634	3.3066	2.2709	2.2069	1.0795	4.3315	2.7428	2.7109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.598	N1	C2	H6	120.813
N1	C3	C5	112.598	N1	C3	H7	120.813
C2	N1	C3	104.435	C2	C4	C5	105.185
C2	C4	H8	126.312	C3	C5	C4	105.185
C3	C5	H9	126.312	C4	C2	H6	126.589
C4	C5	H9	128.504	C5	C3	H7	126.589
C5	C4	H8	128.504

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

using model chemistry: B2PLYP/6-31+G**

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	-0.250
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	H	0.149
7	H	0.149
8	H	0.152
9	H	0.152

<r²>	82.603
(<r²>)^1/2	9.089

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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