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	hartrees
Energy at 0K	-206.817500
Energy at 298.15K	-206.821519
HF Energy	-206.817500
Nuclear repulsion energy	148.397094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3557	3140	11.87
2	A₁	3487	3079	0.97
3	A₁	1714	1513	3.66
4	A₁	1522	1344	5.50
5	A₁	1231	1087	0.59
6	A₁	1134	1001	11.33
7	A₁	1109	979	0.01
8	A₁	894	789	5.61
9	A₂	970	857	0.00
10	A₂	825	729	0.00
11	A₂	511	452	0.00
12	B₁	829	732	7.06
13	B₁	728	643	24.43
14	B₁	535	473	12.35
15	B₂	3525	3112	21.58
16	B₂	3481	3074	5.58
17	B₂	1425	1258	52.19
18	B₂	1328	1172	0.94
19	B₂	1028	907	20.39
20	B₂	967	854	0.64
21	B₂	396	349	0.08

Atom	y (Å)	z (Å)
N1	0.000	1.295
C2	1.079	0.421
C3	-1.079	0.421
C4	0.679	-1.001
C5	-0.679	-1.001
H6	2.111	0.800
H7	-2.111	0.800
H8	1.363	-1.852
H9	-1.363	-1.852

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3885	1.3885	2.3946	2.3946	2.1682	2.1682	3.4297	3.4297
C2	1.3885		2.1570	1.4767	2.2607	1.0998	3.2118	2.2904	3.3356
C3	1.3885	2.1570		2.2607	1.4767	3.2118	1.0998	3.3356	2.2904
C4	2.3946	1.4767	2.2607		1.3584	2.3006	3.3207	1.0917	2.2125
C5	2.3946	2.2607	1.4767	1.3584		3.3207	2.3006	2.2125	1.0917
H6	2.1682	1.0998	3.2118	2.3006	3.3207		4.2217	2.7552	4.3704
H7	2.1682	3.2118	1.0998	3.3207	2.3006	4.2217		4.3704	2.7552
H8	3.4297	2.2904	3.3356	1.0917	2.2125	2.7552	4.3704		2.7263
H9	3.4297	3.3356	2.2904	2.2125	1.0917	4.3704	2.7552	2.7263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.349	N1	C2	H6	120.794
N1	C3	C5	113.349	N1	C3	H7	120.794
C2	N1	C3	101.925	C2	C4	C5	105.689
C2	C4	H8	125.520	C3	C5	C4	105.689
C3	C5	H9	125.520	C4	C2	H6	125.857
C4	C5	H9	128.791	C5	C3	H7	125.857
C5	C4	H8	128.791

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

using model chemistry: B1B95/STO-3G

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	-0.248
2	C	0.033
3	C	0.033
4	C	-0.100
5	C	-0.100
6	H	0.098
7	H	0.098
8	H	0.093
9	H	0.093

<r²>	82.828
(<r²>)^1/2	9.101

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

using model chemistry: B1B95/STO-3G

States and conformations

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