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	hartrees
Energy at 0K	-209.385527
Energy at 298.15K	-209.389939
HF Energy	-209.385527
Nuclear repulsion energy	149.867234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3157	4.89
2	A₁	3165	3110	2.71
3	A₁	1523	1496	2.68
4	A₁	1402	1377	24.18
5	A₁	1187	1166	2.57
6	A₁	1067	1049	43.11
7	A₁	1029	1012	0.36
8	A₁	866	851	8.47
9	A₂	864	849	0.00
10	A₂	778	765	0.00
11	A₂	461	454	0.00
12	B₁	804	791	0.33
13	B₁	682	670	72.53
14	B₁	524	515	20.80
15	B₂	3193	3138	10.78
16	B₂	3161	3106	22.36
17	B₂	1329	1306	44.10
18	B₂	1266	1244	0.02
19	B₂	1066	1048	7.85
20	B₂	918	902	0.02
21	B₂	672	661	2.49

Atom	y (Å)	z (Å)
N1	0.000	1.256
C2	1.072	0.426
C3	-1.072	0.426
C4	0.687	-0.989
C5	-0.687	-0.989
H6	2.085	0.824
H7	-2.085	0.824
H8	1.360	-1.841
H9	-1.360	-1.841

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3559	1.3559	2.3484	2.3484	2.1295	2.1295	3.3829	3.3829
C2	1.3559		2.1433	1.4665	2.2571	1.0889	3.1818	2.2849	3.3245
C3	1.3559	2.1433		2.2571	1.4665	3.1818	1.0889	3.3245	2.2849
C4	2.3484	1.4665	2.2571		1.3734	2.2900	3.3123	1.0858	2.2171
C5	2.3484	2.2571	1.4665	1.3734		3.3123	2.2900	2.2171	1.0858
H6	2.1295	1.0889	3.1818	2.2900	3.3123		4.1703	2.7617	4.3558
H7	2.1295	3.1818	1.0889	3.3123	2.2900	4.1703		4.3558	2.7617
H8	3.3829	2.2849	3.3245	1.0858	2.2171	2.7617	4.3558		2.7208
H9	3.3829	3.3245	2.2849	2.2171	1.0858	4.3558	2.7617	2.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.766	N1	C2	H6	119.686
N1	C3	C5	113.766	N1	C3	H7	119.686
C2	N1	C3	102.879	C2	C4	C5	104.795
C2	C4	H8	127.764	C3	C5	C4	104.795
C3	C5	H9	127.764	C4	C2	H6	126.548
C4	C5	H9	127.441	C5	C3	H7	126.548
C5	C4	H8	127.441

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

using model chemistry: B97D3/6-31+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	-0.192
2	C	-0.140
3	C	-0.140
4	C	-0.059
5	C	-0.059
6	H	0.148
7	H	0.148
8	H	0.147
9	H	0.147

<r²>	83.144
(<r²>)^1/2	9.118

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

using model chemistry: B97D3/6-31+G**

States and conformations

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