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	hartrees
Energy at 0K	-208.205195
Energy at 298.15K
HF Energy	-208.205195
Nuclear repulsion energy	151.790392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3443	2947	2.05
2	A₁	3414	2922	3.87
3	A₁	1708	1462	0.22
4	A₁	1581	1353	23.95
5	A₁	1272	1089	0.63
6	A₁	1183	1013	31.73
7	A₁	1096	938	1.70
8	A₁	943	807	10.65
9	A₂	1044	893	0.00
10	A₂	874	748	0.00
11	A₂	554	475	0.00
12	B₁	885	758	11.93
13	B₁	784	671	90.28
14	B₁	589	504	18.56
15	B₂	3423	2929	28.21
16	B₂	3408	2917	12.58
17	B₂	1465	1254	74.19
18	B₂	1404	1202	21.43
19	B₂	1121	959	1.83
20	B₂	970	830	1.19
21	B₂	792i	678i	708.29

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	2.060	0.818
H7	-2.060	0.818
H8	1.339	-1.819
H9	-1.339	-1.819

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3339	1.3339	2.3157	2.3157	2.1022	2.1022	3.3352	3.3352
C2	1.3339		2.1223	1.4612	2.2323	1.0727	3.1458	2.2636	3.2873
C3	1.3339	2.1223		2.2323	1.4612	3.1458	1.0727	3.2873	2.2636
C4	2.3157	1.4612	2.2323		1.3420	2.2728	3.2703	1.0718	2.1776
C5	2.3157	2.2323	1.4612	1.3420		3.2703	2.2728	2.1776	1.0718
H6	2.1022	1.0727	3.1458	2.2728	3.2703		4.1206	2.7339	4.3021
H7	2.1022	3.1458	1.0727	3.2703	2.2728	4.1206		4.3021	2.7339
H8	3.3352	2.2636	3.2873	1.0718	2.1776	2.7339	4.3021		2.6777
H9	3.3352	3.2873	2.2636	2.1776	1.0718	4.3021	2.7339	2.6777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.806	N1	C2	H6	121.358
N1	C3	C5	111.806	N1	C3	H7	121.358
C2	N1	C3	105.413	C2	C4	C5	105.487
C2	C4	H8	125.970	C3	C5	C4	105.487
C3	C5	H9	125.970	C4	C2	H6	126.835
C4	C5	H9	128.543	C5	C3	H7	126.835
C5	C4	H8	128.543

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

using model chemistry: ROHF/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	-0.291
2	C	-0.116
3	C	-0.116
4	C	-0.219
5	C	-0.219
6	H	0.233
7	H	0.233
8	H	0.249
9	H	0.249

<r²>	81.676
(<r²>)^1/2	9.037

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

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

States and conformations

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