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	hartrees
Energy at 0K	-208.288225
Energy at 298.15K	-208.292693
HF Energy	-208.288225
Nuclear repulsion energy	149.827695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3174	0.08
2	A₁	3285	3136	3.23
3	A₁	1563	1492	1.01
4	A₁	1386	1323	4.24
5	A₁	1207	1152	0.00
6	A₁	1091	1041	26.69
7	A₁	1039	992	15.74
8	A₁	901	860	12.44
9	A₂	958	914	0.00
10	A₂	825	788	0.00
11	A₂	505	482	0.00
12	B₁	861	822	1.48
13	B₁	742	708	98.67
14	B₁	558	533	25.70
15	B₂	3300	3150	2.46
16	B₂	3278	3129	7.97
17	B₂	1360	1299	46.03
18	B₂	1304	1245	2.93
19	B₂	1024	978	15.23
20	B₂	922	880	0.34
21	B₂	506	483	1.81

Atom	y (Å)	z (Å)
N1	0.000	1.256
C2	1.080	0.427
C3	-1.080	0.427
C4	0.681	-0.990
C5	-0.681	-0.990
H6	2.087	0.813
H7	-2.087	0.813
H8	1.348	-1.835
H9	-1.348	-1.835

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3613	1.3613	2.3468	2.3468	2.1337	2.1337	3.3724	3.3724
C2	1.3613		2.1597	1.4720	2.2601	1.0787	3.1905	2.2782	3.3187
C3	1.3613	2.1597		2.2601	1.4720	3.1905	1.0787	3.3187	2.2782
C4	2.3468	1.4720	2.2601		1.3619	2.2863	3.3034	1.0770	2.1982
C5	2.3468	2.2601	1.4720	1.3619		3.3034	2.2863	2.1982	1.0770
H6	2.1337	1.0787	3.1905	2.2863	3.3034		4.1744	2.7493	4.3376
H7	2.1337	3.1905	1.0787	3.3034	2.2863	4.1744		4.3376	2.7493
H8	3.3724	2.2782	3.3187	1.0770	2.1982	2.7493	4.3376		2.6964
H9	3.3724	3.3187	2.2782	2.1982	1.0770	4.3376	2.7493	2.6964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.787	N1	C2	H6	121.537
N1	C3	C5	111.787	N1	C3	H7	121.537
C2	N1	C3	104.982	C2	C4	C5	105.722
C2	C4	H8	125.995	C3	C5	C4	105.722
C3	C5	H9	125.995	C4	C2	H6	126.676
C4	C5	H9	128.283	C5	C3	H7	126.676
C5	C4	H8	128.283

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

using model chemistry: mPW1PW91/3-21G

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	-0.514
2	C	0.043
3	C	0.043
4	C	-0.265
5	C	-0.265
6	H	0.249
7	H	0.249
8	H	0.231
9	H	0.231

<r²>	82.758
(<r²>)^1/2	9.097

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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