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	hartrees
Energy at 0K	-208.260675
Energy at 298.15K
HF Energy	-208.260675
Nuclear repulsion energy	152.077939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3407	3407	1.74
2	A₁	3372	3372	2.85
3	A₁	1699	1699	0.02
4	A₁	1565	1565	20.04
5	A₁	1265	1265	0.51
6	A₁	1174	1174	33.14
7	A₁	1083	1083	2.29
8	A₁	945	945	10.65
9	A₂	1021	1021	0.00
10	A₂	847	847	0.00
11	A₂	542	542	0.00
12	B₁	871	871	11.11
13	B₁	778	778	78.61
14	B₁	587	587	17.45
15	B₂	3385	3385	14.23
16	B₂	3367	3367	19.74
17	B₂	1453	1453	72.92
18	B₂	1397	1397	23.01
19	B₂	1111	1111	0.96
20	B₂	967	967	0.44
21	B₂	745i	745i	578.51

Atom	y (Å)	z (Å)
N1	0.000	1.233
C2	1.060	0.427
C3	-1.060	0.427
C4	0.668	-0.980
C5	-0.668	-0.980
H6	2.059	0.817
H7	-2.059	0.817
H8	1.335	-1.817
H9	-1.335	-1.817

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3308	1.3308	2.3107	2.3107	2.1001	2.1001	3.3289	3.3289
C2	1.3308		2.1191	1.4603	2.2279	1.0721	3.1423	2.2613	3.2817
C3	1.3308	2.1191		2.2279	1.4603	3.1423	1.0721	3.2817	2.2613
C4	2.3107	1.4603	2.2279		1.3360	2.2714	3.2649	1.0705	2.1707
C5	2.3107	2.2279	1.4603	1.3360		3.2649	2.2714	2.1707	1.0705
H6	2.1001	1.0721	3.1423	2.2714	3.2649		4.1170	2.7315	4.2953
H7	2.1001	3.1423	1.0721	3.2649	2.2714	4.1170		4.2953	2.7315
H8	3.3289	2.2613	3.2817	1.0705	2.1707	2.7315	4.2953		2.6691
H9	3.3289	3.2817	2.2613	2.1707	1.0705	4.2953	2.7315	2.6691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.680	N1	C2	H6	121.474
N1	C3	C5	111.680	N1	C3	H7	121.474
C2	N1	C3	105.532	C2	C4	C5	105.554
C2	C4	H8	125.937	C3	C5	C4	105.554
C3	C5	H9	125.937	C4	C2	H6	126.845
C4	C5	H9	128.509	C5	C3	H7	126.845
C5	C4	H8	128.509

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

using model chemistry: ROHF/TZVP

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	-0.142
2	C	-0.067
3	C	-0.067
4	C	-0.119
5	C	-0.119
6	H	0.117
7	H	0.117
8	H	0.140
9	H	0.140

<r²>	81.311
(<r²>)^1/2	9.017

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

using model chemistry: ROHF/TZVP

States and conformations

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