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	hartrees
Energy at 0K	-209.449741
Energy at 298.15K	-209.454317
HF Energy	-209.449741
Nuclear repulsion energy	151.051500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3142	1.21
2	A₁	3256	3102	1.10
3	A₁	1595	1519	2.31
4	A₁	1475	1405	28.27
5	A₁	1220	1162	3.99
6	A₁	1103	1050	41.76
7	A₁	1055	1005	0.00
8	A₁	883	841	8.58
9	A₂	933	889	0.00
10	A₂	826	787	0.00
11	A₂	491	468	0.00
12	B₁	844	804	2.82
13	B₁	725	691	76.61
14	B₁	541	515	24.46
15	B₂	3278	3122	6.54
16	B₂	3252	3098	16.30
17	B₂	1375	1309	55.27
18	B₂	1304	1242	0.00
19	B₂	1104	1052	6.18
20	B₂	952	907	0.00
21	B₂	694	661	5.33

Atom	y (Å)	z (Å)
N1	0.000	1.259
C2	1.050	0.416
C3	-1.050	0.416
C4	0.683	-0.981
C5	-0.683	-0.981
H6	2.058	0.818
H7	-2.058	0.818
H8	1.343	-1.837
H9	-1.343	-1.837

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3470	1.3470	2.3421	2.3421	2.1043	2.1043	3.3756	3.3756
C2	1.3470		2.1006	1.4441	2.2264	1.0846	3.1337	2.2724	3.2874
C3	1.3470	2.1006		2.2264	1.4441	3.1337	1.0846	3.2874	2.2724
C4	2.3421	1.4441	2.2264		1.3669	2.2636	3.2786	1.0813	2.2003
C5	2.3421	2.2264	1.4441	1.3669		3.2786	2.2636	2.2003	1.0813
H6	2.1043	1.0846	3.1337	2.2636	3.2786		4.1151	2.7500	4.3148
H7	2.1043	3.1337	1.0846	3.2786	2.2636	4.1151		4.3148	2.7500
H8	3.3756	2.2724	3.2874	1.0813	2.2003	2.7500	4.3148		2.6865
H9	3.3756	3.2874	2.2724	2.2003	1.0813	4.3148	2.7500	2.6865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.049	N1	C2	H6	119.469
N1	C3	C5	114.049	N1	C3	H7	119.469
C2	N1	C3	102.470	C2	C4	C5	104.716
C2	C4	H8	127.681	C3	C5	C4	104.716
C3	C5	H9	127.681	C4	C2	H6	126.482
C4	C5	H9	127.603	C5	C3	H7	126.482
C5	C4	H8	127.603

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.225
2	C	-0.131
3	C	-0.131
4	C	-0.093
5	C	-0.093
6	H	0.166
7	H	0.166
8	H	0.170
9	H	0.170

<r²>	82.016
(<r²>)^1/2	9.056

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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