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	hartrees
Energy at 0K	-208.317942
Energy at 298.15K	-208.322307
HF Energy	-208.317942
Nuclear repulsion energy	151.136257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3145	0.45
2	A₁	3146	3087	1.35
3	A₁	1559	1529	0.01
4	A₁	1444	1417	26.54
5	A₁	1202	1180	1.73
6	A₁	1085	1065	35.10
7	A₁	1036	1017	5.08
8	A₁	857	841	11.62
9	A₂	869	853	0.00
10	A₂	760	746	0.00
11	A₂	420	412	0.00
12	B₁	818	802	0.51
13	B₁	684	671	51.20
14	B₁	519	509	23.17
15	B₂	3186	3127	2.23
16	B₂	3143	3084	16.38
17	B₂	1340	1315	52.03
18	B₂	1259	1235	0.26
19	B₂	1116	1095	6.34
20	B₂	929	912	0.32
21	B₂	677	664	1.43

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.057	0.421
C3	-1.057	0.421
C4	0.681	-0.979
C5	-0.681	-0.979
H6	2.078	0.820
H7	-2.078	0.820
H8	1.360	-1.834
H9	-1.360	-1.834

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3410	1.3410	2.3280	2.3280	2.1212	2.1212	3.3675	3.3675
C2	1.3410		2.1136	1.4499	2.2323	1.0964	3.1601	2.2754	3.3058
C3	1.3410	2.1136		2.2323	1.4499	3.1601	1.0964	3.3058	2.2754
C4	2.3280	1.4499	2.2323		1.3630	2.2780	3.2945	1.0914	2.2135
C5	2.3280	2.2323	1.4499	1.3630		3.2945	2.2780	2.2135	1.0914
H6	2.1212	1.0964	3.1601	2.2780	3.2945		4.1558	2.7496	4.3437
H7	2.1212	3.1601	1.0964	3.2945	2.2780	4.1558		4.3437	2.7496
H8	3.3675	2.2754	3.3058	1.0914	2.2135	2.7496	4.3437		2.7208
H9	3.3675	3.3058	2.2754	2.2135	1.0914	4.3437	2.7496	2.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.991	N1	C2	H6	120.647
N1	C3	C5	112.991	N1	C3	H7	120.647
C2	N1	C3	104.012	C2	C4	C5	105.003
C2	C4	H8	126.530	C3	C5	C4	105.003
C3	C5	H9	126.530	C4	C2	H6	126.362
C4	C5	H9	128.467	C5	C3	H7	126.362
C5	C4	H8	128.467

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

using model chemistry: LSDA/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	-0.358
2	C	0.000
3	C	0.000
4	C	-0.167
5	C	-0.167
6	H	0.176
7	H	0.176
8	H	0.169
9	H	0.169

<r²>	81.501
(<r²>)^1/2	9.028

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

using model chemistry: LSDA/6-31G*

States and conformations

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