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	hartrees
Energy at 0K	-209.369774
Energy at 298.15K	-209.374172
HF Energy	-209.369774
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3148	6.47
2	A₁	3160	3098	6.28
3	A₁	1537	1506	0.70
4	A₁	1412	1384	21.82
5	A₁	1193	1169	1.54
6	A₁	1075	1054	37.58
7	A₁	1035	1015	0.26
8	A₁	868	851	11.42
9	A₂	859	842	0.00
10	A₂	777	762	0.00
11	A₂	465	456	0.00
12	B₁	799	783	0.87
13	B₁	687	673	47.98
14	B₁	529	519	21.59
15	B₂	3191	3128	13.55
16	B₂	3156	3094	30.49
17	B₂	1337	1311	40.97
18	B₂	1275	1250	0.08
19	B₂	1065	1044	10.12
20	B₂	922	904	0.00
21	B₂	668	655	1.51

Atom	y (Å)	z (Å)
N1	0.000	1.258
C2	1.069	0.425
C3	-1.069	0.425
C4	0.686	-0.990
C5	-0.686	-0.990
H6	2.084	0.823
H7	-2.084	0.823
H8	1.361	-1.841
H9	-1.361	-1.841

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3552	1.3552	2.3503	2.3503	2.1291	2.1291	3.3852	3.3852
C2	1.3552		2.1375	1.4657	2.2538	1.0903	3.1777	2.2852	3.3224
C3	1.3552	2.1375		2.2538	1.4657	3.1777	1.0903	3.3224	2.2852
C4	2.3503	1.4657	2.2538		1.3715	2.2889	3.3099	1.0867	2.2165
C5	2.3503	2.2538	1.4657	1.3715		3.3099	2.2889	2.2165	1.0867
H6	2.1291	1.0903	3.1777	2.2889	3.3099		4.1681	2.7604	4.3545
H7	2.1291	3.1777	1.0903	3.3099	2.2889	4.1681		4.3545	2.7604
H8	3.3852	2.2852	3.3224	1.0867	2.2165	2.7604	4.3545		2.7212
H9	3.3852	3.3224	2.2852	2.2165	1.0867	4.3545	2.7604	2.7212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.087	N1	C2	H6	119.511
N1	C3	C5	114.087	N1	C3	H7	119.511
C2	N1	C3	102.443	C2	C4	C5	104.691
C2	C4	H8	127.863	C3	C5	C4	104.691
C3	C5	H9	127.863	C4	C2	H6	126.402
C4	C5	H9	127.446	C5	C3	H7	126.402
C5	C4	H8	127.446

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

using model chemistry: B97D3/6-31G*

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	-0.396
2	C	0.045
3	C	0.045
4	C	-0.153
5	C	-0.153
6	H	0.157
7	H	0.157
8	H	0.149
9	H	0.149

<r²>	82.484
(<r²>)^1/2	9.082

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

using model chemistry: B97D3/6-31G*

States and conformations

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