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	hartrees
Energy at 0K	-208.038989
Energy at 298.15K	-208.043451
HF Energy	-207.889858
Nuclear repulsion energy	149.274734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3314	0.25
2	A₁	3280	3280	4.03
3	A₁	1541	1541	0.59
4	A₁	1373	1373	4.13
5	A₁	1200	1200	0.00
6	A₁	1088	1088	20.20
7	A₁	1023	1023	20.70
8	A₁	898	898	11.88
9	A₂	923	923	0.00
10	A₂	823	823	0.00
11	A₂	511	511	0.00
12	B₁	844	844	0.55
13	B₁	731	731	88.32
14	B₁	559	559	23.27
15	B₂	3290	3290	3.85
16	B₂	3273	3273	7.09
17	B₂	1370	1370	30.62
18	B₂	1314	1314	1.11
19	B₂	999	999	18.74
20	B₂	921	921	0.18
21	B₂	525	525	2.37

Atom	y (Å)	z (Å)
N1	0.000	1.262
C2	1.085	0.429
C3	-1.085	0.429
C4	0.684	-0.994
C5	-0.684	-0.994
H6	2.092	0.814
H7	-2.092	0.814
H8	1.350	-1.839
H9	-1.350	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3679	1.3679	2.3568	2.3568	2.1389	2.1389	3.3821	3.3821
C2	1.3679		2.1698	1.4778	2.2696	1.0780	3.1999	2.2832	3.3276
C3	1.3679	2.1698		2.2696	1.4778	3.1999	1.0780	3.3276	2.2832
C4	2.3568	1.4778	2.2696		1.3676	2.2915	3.3124	1.0766	2.2028
C5	2.3568	2.2696	1.4778	1.3676		3.3124	2.2915	2.2028	1.0766
H6	2.1389	1.0780	3.1999	2.2915	3.3124		4.1832	2.7550	4.3460
H7	2.1389	3.1999	1.0780	3.3124	2.2915	4.1832		4.3460	2.7550
H8	3.3821	2.2832	3.3276	1.0766	2.2028	2.7550	4.3460		2.7007
H9	3.3821	3.3276	2.2832	2.2028	1.0766	4.3460	2.7550	2.7007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.769	N1	C2	H6	121.517
N1	C3	C5	111.769	N1	C3	H7	121.517
C2	N1	C3	104.962	C2	C4	C5	105.750
C2	C4	H8	125.995	C3	C5	C4	105.750
C3	C5	H9	125.995	C4	C2	H6	126.714
C4	C5	H9	128.255	C5	C3	H7	126.714
C5	C4	H8	128.255

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

using model chemistry: B2PLYP/3-21G

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	-0.499
2	C	0.060
3	C	0.060
4	C	-0.237
5	C	-0.237
6	H	0.223
7	H	0.223
8	H	0.204
9	H	0.204

<r²>	83.447
(<r²>)^1/2	9.135

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

using model chemistry: B2PLYP/3-21G

States and conformations

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