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	hartrees
Energy at 0K	-208.224908
Energy at 298.15K
HF Energy	-208.224908
Nuclear repulsion energy	151.470563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3411	3411	1.80
2	A₁	3374	3374	2.61
3	A₁	1694	1694	0.03
4	A₁	1566	1566	22.15
5	A₁	1259	1259	0.43
6	A₁	1167	1167	30.82
7	A₁	1085	1085	1.18
8	A₁	936	936	13.14
9	A₂	1018	1018	0.00
10	A₂	868	868	0.00
11	A₂	551	551	0.00
12	B₁	871	871	5.76
13	B₁	775	775	82.41
14	B₁	585	585	16.94
15	B₂	3388	3388	14.94
16	B₂	3369	3369	18.25
17	B₂	1444	1444	70.45
18	B₂	1380	1380	18.52
19	B₂	1111	1111	2.97
20	B₂	962	962	0.54
21	B₂	708i	708i	560.74

Atom	y (Å)	z (Å)
N1	0.000	1.238
C2	1.063	0.428
C3	-1.063	0.428
C4	0.672	-0.982
C5	-0.672	-0.982
H6	2.068	0.819
H7	-2.068	0.819
H8	1.343	-1.826
H9	-1.343	-1.826

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3362	1.3362	2.3193	2.3193	2.1102	2.1102	3.3444	3.3444
C2	1.3362		2.1258	1.4631	2.2359	1.0789	3.1556	2.2707	3.2960
C3	1.3362	2.1258		2.2359	1.4631	3.1556	1.0789	3.2960	2.2707
C4	2.3193	1.4631	2.2359		1.3448	2.2789	3.2797	1.0772	2.1843
C5	2.3193	2.2359	1.4631	1.3448		3.2797	2.2789	2.1843	1.0772
H6	2.1102	1.0789	3.1556	2.2789	3.2797		4.1367	2.7426	4.3161
H7	2.1102	3.1556	1.0789	3.2797	2.2789	4.1367		4.3161	2.7426
H8	3.3444	2.2707	3.2960	1.0772	2.1843	2.7426	4.3161		2.6850
H9	3.3444	3.2960	2.2707	2.1843	1.0772	4.3161	2.7426	2.6850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.819	N1	C2	H6	121.432
N1	C3	C5	111.819	N1	C3	H7	121.432
C2	N1	C3	105.402	C2	C4	C5	105.480
C2	C4	H8	126.051	C3	C5	C4	105.480
C3	C5	H9	126.051	C4	C2	H6	126.749
C4	C5	H9	128.469	C5	C3	H7	126.749
C5	C4	H8	128.469

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

using model chemistry: ROHF/aug-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	-0.682
2	C	0.358
3	C	0.358
4	C	0.484
5	C	0.484
6	H	-0.211
7	H	-0.211
8	H	-0.290
9	H	-0.290

<r²>	81.881
(<r²>)^1/2	9.049

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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