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	hartrees
Energy at 0K	-209.363731
Energy at 298.15K	-209.368236
HF Energy	-209.363731
Nuclear repulsion energy	149.868620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3174	1.17
2	A₁	3281	3142	4.14
3	A₁	1574	1507	0.42
4	A₁	1423	1363	9.51
5	A₁	1205	1154	0.92
6	A₁	1097	1051	38.49
7	A₁	1070	1025	4.21
8	A₁	894	856	10.76
9	A₂	939	899	0.00
10	A₂	819	784	0.00
11	A₂	492	471	0.00
12	B₁	850	814	1.46
13	B₁	733	702	83.11
14	B₁	551	527	24.16
15	B₂	3290	3151	10.46
16	B₂	3274	3135	8.30
17	B₂	1370	1313	49.56
18	B₂	1313	1257	1.23
19	B₂	1050	1006	13.17
20	B₂	946	906	0.00
21	B₂	590	565	2.91

Atom	y (Å)	z (Å)
N1	0.000	1.255
C2	1.079	0.424
C3	-1.079	0.424
C4	0.684	-0.987
C5	-0.684	-0.987
H6	2.086	0.820
H7	-2.086	0.820
H8	1.353	-1.834
H9	-1.353	-1.834

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3619	1.3619	2.3438	2.3438	2.1306	2.1306	3.3725	3.3725
C2	1.3619		2.1589	1.4659	2.2585	1.0813	3.1899	2.2754	3.3196
C3	1.3619	2.1589		2.2585	1.4659	3.1899	1.0813	3.3196	2.2754
C4	2.3438	1.4659	2.2585		1.3674	2.2873	3.3069	1.0799	2.2060
C5	2.3438	2.2585	1.4659	1.3674		3.3069	2.2873	2.2060	1.0799
H6	2.1306	1.0813	3.1899	2.2873	3.3069		4.1716	2.7537	4.3442
H7	2.1306	3.1899	1.0813	3.3069	2.2873	4.1716		4.3442	2.7537
H8	3.3725	2.2754	3.3196	1.0799	2.2060	2.7537	4.3442		2.7062
H9	3.3725	3.3196	2.2754	2.2060	1.0799	4.3442	2.7537	2.7062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.906	N1	C2	H6	120.970
N1	C3	C5	111.906	N1	C3	H7	120.970
C2	N1	C3	104.864	C2	C4	C5	105.662
C2	C4	H8	126.029	C3	C5	C4	105.662
C3	C5	H9	126.029	C4	C2	H6	127.124
C4	C5	H9	128.309	C5	C3	H7	127.124
C5	C4	H8	128.309

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

using model chemistry: B3PW91/6-31G

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	-0.404
2	C	0.008
3	C	0.008
4	C	-0.182
5	C	-0.182
6	H	0.192
7	H	0.192
8	H	0.183
9	H	0.183

<r²>	82.720
(<r²>)^1/2	9.095

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

using model chemistry: B3PW91/6-31G

States and conformations

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