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	hartrees
Energy at 0K	-209.184967
Energy at 298.15K	-209.189282
HF Energy	-209.184967
Nuclear repulsion energy	148.775529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3190	1.98
2	A₁	3198	3154	4.90
3	A₁	1519	1498	0.37
4	A₁	1371	1352	7.91
5	A₁	1166	1150	0.65
6	A₁	1061	1046	39.03
7	A₁	1042	1028	1.83
8	A₁	863	851	10.35
9	A₂	886	874	0.00
10	A₂	761	750	0.00
11	A₂	434	428	0.00
12	B₁	815	804	0.64
13	B₁	701	692	73.38
14	B₁	529	522	22.71
15	B₂	3210	3166	10.78
16	B₂	3192	3148	10.54
17	B₂	1325	1307	43.92
18	B₂	1273	1255	0.38
19	B₂	1018	1004	14.44
20	B₂	914	901	0.07
21	B₂	549	541	0.29

Atom	y (Å)	z (Å)
N1	0.000	1.269
C2	1.085	0.425
C3	-1.085	0.425
C4	0.689	-0.994
C5	-0.689	-0.994
H6	2.100	0.823
H7	-2.100	0.823
H8	1.363	-1.848
H9	-1.363	-1.848

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3745	1.3745	2.3652	2.3652	2.1464	2.1464	3.4017	3.4017
C2	1.3745		2.1704	1.4732	2.2720	1.0899	3.2097	2.2900	3.3409
C3	1.3745	2.1704		2.2720	1.4732	3.2097	1.0899	3.3409	2.2900
C4	2.3652	1.4732	2.2720		1.3785	2.3004	3.3287	1.0880	2.2231
C5	2.3652	2.2720	1.4732	1.3785		3.3287	2.3004	2.2231	1.0880
H6	2.1464	1.0899	3.2097	2.3004	3.3287		4.1994	2.7709	4.3735
H7	2.1464	3.2097	1.0899	3.3287	2.3004	4.1994		4.3735	2.7709
H8	3.4017	2.2900	3.3409	1.0880	2.2231	2.7709	4.3735		2.7266
H9	3.4017	3.3409	2.2900	2.2231	1.0880	4.3735	2.7709	2.7266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.269	N1	C2	H6	120.707
N1	C3	C5	112.269	N1	C3	H7	120.707
C2	N1	C3	104.279	C2	C4	C5	105.591
C2	C4	H8	126.125	C3	C5	C4	105.591
C3	C5	H9	126.125	C4	C2	H6	127.023
C4	C5	H9	128.284	C5	C3	H7	127.023
C5	C4	H8	128.284

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

using model chemistry: PBEPBE/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	-0.365
2	C	0.004
3	C	0.004
4	C	-0.148
5	C	-0.148
6	H	0.169
7	H	0.169
8	H	0.157
9	H	0.157

<r²>	83.719
(<r²>)^1/2	9.150

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

using model chemistry: PBEPBE/6-31G

States and conformations

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