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	hartrees
Energy at 0K	-208.109620
Energy at 298.15K	-208.114080
HF Energy	-208.109620
Nuclear repulsion energy	149.820216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3186	0.08
2	A₁	3279	3148	3.15
3	A₁	1562	1499	1.10
4	A₁	1384	1329	4.24
5	A₁	1207	1159	0.00
6	A₁	1090	1046	27.04
7	A₁	1040	998	15.33
8	A₁	901	865	12.58
9	A₂	955	917	0.00
10	A₂	822	789	0.00
11	A₂	503	483	0.00
12	B₁	860	825	1.46
13	B₁	740	711	96.96
14	B₁	558	536	25.67
15	B₂	3295	3163	2.26
16	B₂	3272	3141	8.14
17	B₂	1359	1304	46.31
18	B₂	1302	1250	2.87
19	B₂	1025	984	15.56
20	B₂	922	885	0.32
21	B₂	513	492	1.50

Atom	y (Å)	z (Å)
N1	0.000	1.256
C2	1.080	0.427
C3	-1.080	0.427
C4	0.681	-0.989
C5	-0.681	-0.989
H6	2.088	0.813
H7	-2.088	0.813
H8	1.349	-1.836
H9	-1.349	-1.836

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3611	1.3611	2.3464	2.3464	2.1346	2.1346	3.3731	3.3731
C2	1.3611		2.1595	1.4718	2.2601	1.0798	3.1913	2.2790	3.3195
C3	1.3611	2.1595		2.2601	1.4718	3.1913	1.0798	3.3195	2.2790
C4	2.3464	1.4718	2.2601		1.3623	2.2868	3.3044	1.0779	2.1993
C5	2.3464	2.2601	1.4718	1.3623		3.3044	2.2868	2.1993	1.0779
H6	2.1346	1.0798	3.1913	2.2868	3.3044		4.1763	2.7503	4.3393
H7	2.1346	3.1913	1.0798	3.3044	2.2868	4.1763		4.3393	2.7503
H8	3.3731	2.2790	3.3195	1.0779	2.1993	2.7503	4.3393		2.6975
H9	3.3731	3.3195	2.2790	2.1993	1.0779	4.3393	2.7503	2.6975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.791	N1	C2	H6	121.550
N1	C3	C5	111.791	N1	C3	H7	121.550
C2	N1	C3	104.990	C2	C4	C5	105.714
C2	C4	H8	126.017	C3	C5	C4	105.714
C3	C5	H9	126.017	C4	C2	H6	126.660
C4	C5	H9	128.269	C5	C3	H7	126.660
C5	C4	H8	128.269

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

using model chemistry: HSEh1PBE/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	-0.511
2	C	0.044
3	C	0.044
4	C	-0.263
5	C	-0.263
6	H	0.246
7	H	0.246
8	H	0.228
9	H	0.228

<r²>	82.795
(<r²>)^1/2	9.099

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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