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	hartrees
Energy at 0K	-209.445871
Energy at 298.15K	-209.450318
HF Energy	-209.445871
Nuclear repulsion energy	150.489001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3147	4.28
2	A₁	3146	3098	1.89
3	A₁	1516	1493	2.25
4	A₁	1389	1368	22.05
5	A₁	1186	1168	1.54
6	A₁	1062	1046	40.75
7	A₁	1024	1009	0.98
8	A₁	868	854	10.52
9	A₂	885	872	0.00
10	A₂	786	774	0.00
11	A₂	467	460	0.00
12	B₁	815	802	0.48
13	B₁	688	678	63.72
14	B₁	526	518	19.53
15	B₂	3177	3128	8.75
16	B₂	3141	3093	21.57
17	B₂	1324	1304	42.22
18	B₂	1260	1241	0.03
19	B₂	1058	1042	6.89
20	B₂	913	899	0.01
21	B₂	663	653	2.68

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.069	0.425
C3	-1.069	0.425
C4	0.683	-0.985
C5	-0.683	-0.985
H6	2.079	0.821
H7	-2.079	0.821
H8	1.353	-1.834
H9	-1.353	-1.834

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3499	1.3499	2.3362	2.3362	2.1229	2.1229	3.3675	3.3675
C2	1.3499		2.1374	1.4613	2.2483	1.0855	3.1728	2.2769	3.3116
C3	1.3499	2.1374		2.2483	1.4613	3.1728	1.0855	3.3116	2.2769
C4	2.3362	1.4613	2.2483		1.3658	2.2827	3.3000	1.0819	2.2059
C5	2.3362	2.2483	1.4613	1.3658		3.3000	2.2827	2.2059	1.0819
H6	2.1229	1.0855	3.1728	2.2827	3.3000		4.1585	2.7530	4.3394
H7	2.1229	3.1728	1.0855	3.3000	2.2827	4.1585		4.3394	2.7530
H8	3.3675	2.2769	3.3116	1.0819	2.2059	2.7530	4.3394		2.7056
H9	3.3675	3.3116	2.2769	2.2059	1.0819	4.3394	2.7530	2.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.349	N1	C2	H6	120.927
N1	C3	C5	112.349	N1	C3	H7	120.927
C2	N1	C3	104.685	C2	C4	C5	105.308
C2	C4	H8	126.437	C3	C5	C4	105.308
C3	C5	H9	126.437	C4	C2	H6	126.723
C4	C5	H9	128.255	C5	C3	H7	126.723
C5	C4	H8	128.255

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

using model chemistry: B97D3/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	-0.238
2	C	-0.433
3	C	-0.433
4	C	-0.200
5	C	-0.200
6	H	0.477
7	H	0.477
8	H	0.275
9	H	0.275

<r²>	82.542
(<r²>)^1/2	9.085

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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