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	hartrees
Energy at 0K	-208.212546
Energy at 298.15K
HF Energy	-208.212546
Nuclear repulsion energy	151.786414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3427	3099	1.69
2	A₁	3394	3069	3.11
3	A₁	1707	1544	0.15
4	A₁	1579	1427	23.38
5	A₁	1269	1147	0.67
6	A₁	1180	1067	32.48
7	A₁	1093	989	1.56
8	A₁	942	852	10.77
9	A₂	1041	941	0.00
10	A₂	875	791	0.00
11	A₂	554	501	0.00
12	B₁	885	800	10.93
13	B₁	784	708	90.74
14	B₁	588	531	18.67
15	B₂	3406	3080	17.73
16	B₂	3389	3064	17.71
17	B₂	1461	1321	75.41
18	B₂	1399	1265	21.62
19	B₂	1120	1012	2.16
20	B₂	968	875	0.93
21	B₂	801i	724i	718.32

Atom	y (Å)	z (Å)
N1	0.000	1.235
C2	1.061	0.427
C3	-1.061	0.427
C4	0.671	-0.981
C5	-0.671	-0.981
H6	2.061	0.817
H7	-2.061	0.817
H8	1.338	-1.820
H9	-1.338	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3339	1.3339	2.3154	2.3154	2.1030	2.1030	3.3351	3.3351
C2	1.3339		2.1228	1.4612	2.2324	1.0731	3.1468	2.2639	3.2873
C3	1.3339	2.1228		2.2324	1.4612	3.1468	1.0731	3.2873	2.2639
C4	2.3154	1.4612	2.2324		1.3419	2.2728	3.2707	1.0718	2.1771
C5	2.3154	2.2324	1.4612	1.3419		3.2707	2.2728	2.1771	1.0718
H6	2.1030	1.0731	3.1468	2.2728	3.2707		4.1222	2.7342	4.3021
H7	2.1030	3.1468	1.0731	3.2707	2.2728	4.1222		4.3021	2.7342
H8	3.3351	2.2639	3.2873	1.0718	2.1771	2.7342	4.3021		2.6763
H9	3.3351	3.2873	2.2639	2.1771	1.0718	4.3021	2.7342	2.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.780	N1	C2	H6	121.408
N1	C3	C5	111.780	N1	C3	H7	121.408
C2	N1	C3	105.442	C2	C4	C5	105.499
C2	C4	H8	126.001	C3	C5	C4	105.499
C3	C5	H9	126.001	C4	C2	H6	126.812
C4	C5	H9	128.500	C5	C3	H7	126.812
C5	C4	H8	128.500

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

using model chemistry: HF/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	-0.281
2	C	-0.070
3	C	-0.070
4	C	-0.140
5	C	-0.140
6	H	0.168
7	H	0.168
8	H	0.183
9	H	0.183

<r²>	81.661
(<r²>)^1/2	9.037

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

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

States and conformations

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