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	hartrees
Energy at 0K	-208.333287
Energy at 298.15K	-208.337664
HF Energy	-208.333287
Nuclear repulsion energy	151.040721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3153	0.17
2	A₁	3145	3098	0.12
3	A₁	1545	1522	0.67
4	A₁	1433	1411	31.47
5	A₁	1196	1178	2.35
6	A₁	1077	1061	39.59
7	A₁	1028	1013	5.50
8	A₁	855	843	8.77
9	A₂	872	859	0.00
10	A₂	762	750	0.00
11	A₂	420	413	0.00
12	B₁	823	810	0.09
13	B₁	678	668	73.68
14	B₁	514	506	23.83
15	B₂	3182	3134	1.47
16	B₂	3142	3095	10.87
17	B₂	1330	1310	54.35
18	B₂	1248	1229	0.09
19	B₂	1115	1098	3.95
20	B₂	924	910	0.54
21	B₂	679	669	2.15

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.060	0.422
C3	-1.060	0.422
C4	0.682	-0.979
C5	-0.682	-0.979
H6	2.080	0.823
H7	-2.080	0.823
H8	1.361	-1.834
H9	-1.361	-1.834

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3418	1.3418	2.3260	2.3260	2.1220	2.1220	3.3659	3.3659
C2	1.3418		2.1198	1.4509	2.2355	1.0957	3.1650	2.2757	3.3086
C3	1.3418	2.1198		2.2355	1.4509	3.1650	1.0957	3.3086	2.2757
C4	2.3260	1.4509	2.2355		1.3645	2.2801	3.2976	1.0913	2.2145
C5	2.3260	2.2355	1.4509	1.3645		3.2976	2.2801	2.2145	1.0913
H6	2.1220	1.0957	3.1650	2.2801	3.2976		4.1592	2.7522	4.3465
H7	2.1220	3.1650	1.0957	3.2976	2.2801	4.1592		4.3465	2.7522
H8	3.3659	2.2757	3.3086	1.0913	2.2145	2.7522	4.3465		2.7211
H9	3.3659	3.3086	2.2757	2.2145	1.0913	4.3465	2.7522	2.7211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.739	N1	C2	H6	120.716
N1	C3	C5	112.739	N1	C3	H7	120.716
C2	N1	C3	104.350	C2	C4	C5	105.087
C2	C4	H8	126.485	C3	C5	C4	105.087
C3	C5	H9	126.485	C4	C2	H6	126.546
C4	C5	H9	128.429	C5	C3	H7	126.546
C5	C4	H8	128.429

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

using model chemistry: LSDA/6-31+G**

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	-0.172
2	C	-0.186
3	C	-0.186
4	C	-0.067
5	C	-0.067
6	H	0.170
7	H	0.170
8	H	0.169
9	H	0.169

<r²>	82.186
(<r²>)^1/2	9.066

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

using model chemistry: LSDA/6-31+G**

States and conformations

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