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	hartrees
Energy at 0K	-34.831338
Energy at 298.15K	-34.835832
HF Energy	-34.831338
Nuclear repulsion energy	75.576963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3136	2.19
2	A₁	3202	3092	2.74
3	A₁	1557	1504	1.44
4	A₁	1444	1394	26.10
5	A₁	1191	1150	4.15
6	A₁	1083	1045	44.21
7	A₁	1033	998	0.23
8	A₁	860	831	9.06
9	A₂	915	883	0.00
10	A₂	829	800	0.00
11	A₂	489	472	0.00
12	B₁	842	813	1.53
13	B₁	728	703	108.14
14	B₁	536	517	23.44
15	B₂	3224	3113	8.74
16	B₂	3192	3082	26.33
17	B₂	1343	1297	55.86
18	B₂	1273	1229	0.00
19	B₂	1072	1035	2.98
20	B₂	929	897	0.10
21	B₂	684	661	9.47

Atom	y (Å)	z (Å)
N1	0.000	1.264
C2	1.074	0.432
C3	-1.074	0.432
C4	0.693	-1.000
C5	-0.693	-1.000
H6	2.092	0.835
H7	-2.092	0.835
H8	1.374	-1.852
H9	-1.374	-1.852

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3588	1.3588	2.3686	2.3686	2.1358	2.1358	3.4057	3.4057
C2	1.3588		2.1484	1.4827	2.2751	1.0948	3.1919	2.3039	3.3481
C3	1.3588	2.1484		2.2751	1.4827	3.1919	1.0948	3.3481	2.3039
C4	2.3686	1.4827	2.2751		1.3859	2.3081	3.3356	1.0901	2.2351
C5	2.3686	2.2751	1.4827	1.3859		3.3356	2.3081	2.2351	1.0901
H6	2.1358	1.0948	3.1919	2.3081	3.3356		4.1844	2.7815	4.3854
H7	2.1358	3.1919	1.0948	3.3356	2.3081	4.1844		4.3854	2.7815
H8	3.4057	2.3039	3.3481	1.0901	2.2351	2.7815	4.3854		2.7472
H9	3.4057	3.3481	2.3039	2.2351	1.0901	4.3854	2.7815	2.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.861	N1	C2	H6	120.651
N1	C3	C5	112.861	N1	C3	H7	120.651
C2	N1	C3	104.475	C2	C4	C5	104.901
C2	C4	H8	126.461	C3	C5	C4	104.901
C3	C5	H9	126.461	C4	C2	H6	126.488
C4	C5	H9	128.637	C5	C3	H7	126.488
C5	C4	H8	128.637

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

using model chemistry: B3LYP/CEP-31G*

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	0.179
2	C	-0.497
3	C	-0.497
4	C	-0.197
5	C	-0.197
6	H	0.276
7	H	0.276
8	H	0.328
9	H	0.328

<r²>	69.070
(<r²>)^1/2	8.311

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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