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	hartrees
Energy at 0K	-209.495070
Energy at 298.15K	-209.499686
HF Energy	-209.495070
Nuclear repulsion energy	151.601767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3121	0.02
2	A₁	3219	3076	0.09
3	A₁	1590	1520	2.36
4	A₁	1471	1406	26.58
5	A₁	1221	1167	3.00
6	A₁	1104	1055	38.74
7	A₁	1055	1008	0.10
8	A₁	883	844	10.39
9	A₂	942	900	0.00
10	A₂	848	811	0.00
11	A₂	503	481	0.00
12	B₁	865	827	1.23
13	B₁	726	694	68.11
14	B₁	543	519	21.99
15	B₂	3246	3102	1.30
16	B₂	3214	3072	12.05
17	B₂	1373	1312	50.83
18	B₂	1301	1243	0.15
19	B₂	1087	1039	13.53
20	B₂	959	917	0.17
21	B₂	711	679	0.74

Atom	y (Å)	z (Å)
N1	0.000	1.240
C2	1.059	0.424
C3	-1.059	0.424
C4	0.677	-0.979
C5	-0.677	-0.979
H6	2.065	0.816
H7	-2.065	0.816
H8	1.348	-1.822
H9	-1.348	-1.822

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3368	1.3368	2.3201	2.3201	2.1083	2.1083	3.3453	3.3453
C2	1.3368		2.1172	1.4537	2.2315	1.0804	3.1484	2.2638	3.2914
C3	1.3368	2.1172		2.2315	1.4537	3.1484	1.0804	3.2914	2.2638
C4	2.3201	1.4537	2.2315		1.3539	2.2694	3.2776	1.0771	2.1933
C5	2.3201	2.2315	1.4537	1.3539		3.2776	2.2694	2.1933	1.0771
H6	2.1083	1.0804	3.1484	2.2694	3.2776		4.1304	2.7334	4.3137
H7	2.1083	3.1484	1.0804	3.2776	2.2694	4.1304		4.3137	2.7334
H8	3.3453	2.2638	3.2914	1.0771	2.1933	2.7334	4.3137		2.6963
H9	3.3453	3.2914	2.2638	2.1933	1.0771	4.3137	2.7334	2.6963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.420	N1	C2	H6	121.056
N1	C3	C5	112.420	N1	C3	H7	121.056
C2	N1	C3	104.720	C2	C4	C5	105.220
C2	C4	H8	126.236	C3	C5	C4	105.220
C3	C5	H9	126.236	C4	C2	H6	126.523
C4	C5	H9	128.544	C5	C3	H7	126.523
C5	C4	H8	128.544

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.261
2	C	-0.642
3	C	-0.642
4	C	-0.130
5	C	-0.130
6	H	0.625
7	H	0.625
8	H	0.278
9	H	0.278

<r²>	81.624
(<r²>)^1/2	9.035

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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