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	hartrees
Energy at 0K	-208.275686
Energy at 298.15K
HF Energy	-208.275686
Nuclear repulsion energy	152.251868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3082	2.20
2	A₁	3363	3048	3.14
3	A₁	1697	1538	0.08
4	A₁	1568	1421	21.07
5	A₁	1268	1149	0.49
6	A₁	1175	1065	30.78
7	A₁	1085	983	2.23
8	A₁	942	854	13.62
9	A₂	1049	951	0.00
10	A₂	881	799	0.00
11	A₂	557	505	0.00
12	B₁	892	809	7.74
13	B₁	788	714	76.10
14	B₁	591	536	18.25
15	B₂	3378	3062	14.60
16	B₂	3358	3043	20.43
17	B₂	1458	1322	69.57
18	B₂	1399	1268	17.82
19	B₂	1115	1011	1.16
20	B₂	969	879	0.53
21	B₂	553i	502i	403.56

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.043	0.416
C3	-1.043	0.416
C4	0.671	-0.975
C5	-0.671	-0.975
H6	2.039	0.809
H7	-2.039	0.809
H8	1.322	-1.822
H9	-1.322	-1.822

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3331	1.3331	2.3205	2.3205	2.0856	2.0856	3.3414	3.3414
C2	1.3331		2.0850	1.4396	2.2066	1.0715	3.1067	2.2555	3.2555
C3	1.3331	2.0850		2.2066	1.4396	3.1067	1.0715	3.2555	2.2555
C4	2.3205	1.4396	2.2066		1.3412	2.2486	3.2444	1.0686	2.1649
C5	2.3205	2.2066	1.4396	1.3412		3.2444	2.2486	2.1649	1.0686
H6	2.0856	1.0715	3.1067	2.2486	3.2444		4.0784	2.7276	4.2685
H7	2.0856	3.1067	1.0715	3.2444	2.2486	4.0784		4.2685	2.7276
H8	3.3414	2.2555	3.2555	1.0686	2.1649	2.7276	4.2685		2.6432
H9	3.3414	3.2555	2.2555	2.1649	1.0686	4.2685	2.7276	2.6432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.580	N1	C2	H6	119.910
N1	C3	C5	113.580	N1	C3	H7	119.910
C2	N1	C3	102.897	C2	C4	C5	104.971
C2	C4	H8	127.497	C3	C5	C4	104.971
C3	C5	H9	127.497	C4	C2	H6	126.509
C4	C5	H9	127.532	C5	C3	H7	126.509
C5	C4	H8	127.532

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

using model chemistry: HF/Def2TZVPP

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	-0.413
2	C	0.119
3	C	0.119
4	C	-0.123
5	C	-0.123
6	H	0.097
7	H	0.097
8	H	0.113
9	H	0.113

<r²>	81.086
(<r²>)^1/2	9.005

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

using model chemistry: HF/Def2TZVPP

States and conformations

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