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	hartrees
Energy at 0K	-209.593748
Energy at 298.15K	-209.598238
HF Energy	-209.593748
Nuclear repulsion energy	150.927625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3131	2.35
2	A₁	3200	3084	1.83
3	A₁	1560	1504	1.67
4	A₁	1436	1384	21.75
5	A₁	1201	1157	4.05
6	A₁	1094	1054	42.14
7	A₁	1046	1008	1.01
8	A₁	873	841	9.64
9	A₂	881	849	0.00
10	A₂	802	773	0.00
11	A₂	471	454	0.00
12	B₁	821	791	0.56
13	B₁	713	687	68.18
14	B₁	534	515	20.19
15	B₂	3229	3111	6.71
16	B₂	3196	3080	18.95
17	B₂	1359	1309	48.66
18	B₂	1300	1253	0.02
19	B₂	1068	1030	8.16
20	B₂	934	900	0.00
21	B₂	661	637	4.07

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.063	0.424
C3	-1.063	0.424
C4	0.680	-0.984
C5	-0.680	-0.984
H6	2.072	0.819
H7	-2.072	0.819
H8	1.352	-1.829
H9	-1.352	-1.829

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3454	1.3454	2.3333	2.3333	2.1156	2.1156	3.3614	3.3614
C2	1.3454		2.1257	1.4583	2.2399	1.0836	3.1594	2.2710	3.3025
C3	1.3454	2.1257		2.2399	1.4583	3.1594	1.0836	3.3025	2.2710
C4	2.3333	1.4583	2.2399		1.3598	2.2775	3.2896	1.0801	2.2009
C5	2.3333	2.2399	1.4583	1.3598		3.2896	2.2775	2.2009	1.0801
H6	2.1156	1.0836	3.1594	2.2775	3.2896		4.1433	2.7442	4.3285
H7	2.1156	3.1594	1.0836	3.2896	2.2775	4.1433		4.3285	2.7442
H8	3.3614	2.2710	3.3025	1.0801	2.2009	2.7442	4.3285		2.7044
H9	3.3614	3.3025	2.2710	2.2009	1.0801	4.3285	2.7442	2.7044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.592	N1	C2	H6	120.767
N1	C3	C5	112.592	N1	C3	H7	120.767
C2	N1	C3	104.367	C2	C4	C5	105.224
C2	C4	H8	126.281	C3	C5	C4	105.224
C3	C5	H9	126.281	C4	C2	H6	126.641
C4	C5	H9	128.495	C5	C3	H7	126.641
C5	C4	H8	128.495

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

using model chemistry: TPSSh/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	-0.110
2	C	-0.075
3	C	-0.075
4	C	-0.096
5	C	-0.096
6	H	0.106
7	H	0.106
8	H	0.120
9	H	0.120

<r²>	82.049
(<r²>)^1/2	9.058

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

using model chemistry: TPSSh/TZVP

States and conformations

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