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	hartrees
Energy at 0K	-209.444988
Energy at 298.15K	-209.449522
HF Energy	-209.444988
Nuclear repulsion energy	150.879462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3147	1.32
2	A₁	3232	3103	1.10
3	A₁	1577	1514	1.89
4	A₁	1459	1401	26.96
5	A₁	1211	1163	3.88
6	A₁	1099	1055	42.14
7	A₁	1055	1013	0.00
8	A₁	877	842	8.76
9	A₂	907	871	0.00
10	A₂	824	791	0.00
11	A₂	488	468	0.00
12	B₁	840	806	0.35
13	B₁	711	683	78.16
14	B₁	538	517	21.82
15	B₂	3258	3128	5.47
16	B₂	3228	3099	16.30
17	B₂	1365	1310	52.29
18	B₂	1298	1246	0.00
19	B₂	1098	1054	5.35
20	B₂	946	909	0.00
21	B₂	690	662	5.99

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.062	0.424
C3	-1.062	0.424
C4	0.682	-0.983
C5	-0.682	-0.983
H6	2.073	0.820
H7	-2.073	0.820
H8	1.356	-1.830
H9	-1.356	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3444	1.3444	2.3330	2.3330	2.1172	2.1172	3.3632	3.3632
C2	1.3444		2.1250	1.4581	2.2411	1.0856	3.1608	2.2732	3.3058
C3	1.3444	2.1250		2.2411	1.4581	3.1608	1.0856	3.3058	2.2732
C4	2.3330	1.4581	2.2411		1.3630	2.2778	3.2925	1.0823	2.2061
C5	2.3330	2.2411	1.4581	1.3630		3.2925	2.2778	2.2061	1.0823
H6	2.1172	1.0856	3.1608	2.2778	3.2925		4.1469	2.7453	4.3335
H7	2.1172	3.1608	1.0856	3.2925	2.2778	4.1469		4.3335	2.7453
H8	3.3632	2.2732	3.3058	1.0823	2.2061	2.7453	4.3335		2.7112
H9	3.3632	3.3058	2.2732	2.2061	1.0823	4.3335	2.7453	2.7112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.641	N1	C2	H6	120.843
N1	C3	C5	112.641	N1	C3	H7	120.843
C2	N1	C3	104.426	C2	C4	C5	105.146
C2	C4	H8	126.329	C3	C5	C4	105.146
C3	C5	H9	126.329	C4	C2	H6	126.516
C4	C5	H9	128.525	C5	C3	H7	126.516
C5	C4	H8	128.525

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

using model chemistry: B3PW91/6-31+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	-0.187
2	C	-0.163
3	C	-0.163
4	C	-0.068
5	C	-0.068
6	H	0.161
7	H	0.161
8	H	0.164
9	H	0.164

<r²>	82.154
(<r²>)^1/2	9.064

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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