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	hartrees
Energy at 0K	-209.487915
Energy at 298.15K	-209.492487
HF Energy	-209.487915
Nuclear repulsion energy	150.910575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3147	1.18
2	A₁	3236	3101	0.81
3	A₁	1581	1515	1.13
4	A₁	1463	1402	26.21
5	A₁	1213	1163	2.12
6	A₁	1098	1052	39.23
7	A₁	1052	1008	0.34
8	A₁	878	841	10.89
9	A₂	907	869	0.00
10	A₂	834	799	0.00
11	A₂	496	475	0.00
12	B₁	843	808	0.08
13	B₁	708	679	71.33
14	B₁	542	519	20.07
15	B₂	3263	3127	5.06
16	B₂	3232	3097	15.24
17	B₂	1361	1304	50.68
18	B₂	1288	1234	0.07
19	B₂	1098	1053	2.62
20	B₂	946	907	0.00
21	B₂	696	667	8.22

Atom	y (Å)	z (Å)
N1	0.000	1.246
C2	1.062	0.424
C3	-1.062	0.424
C4	0.681	-0.982
C5	-0.681	-0.982
H6	2.077	0.820
H7	-2.077	0.820
H8	1.357	-1.832
H9	-1.357	-1.832

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3432	1.3432	2.3303	2.3303	2.1201	2.1201	3.3640	3.3640
C2	1.3432		2.1246	1.4573	2.2400	1.0890	3.1640	2.2754	3.3079
C3	1.3432	2.1246		2.2400	1.4573	3.1640	1.0890	3.3079	2.2754
C4	2.3303	1.4573	2.2400		1.3622	2.2796	3.2946	1.0855	2.2077
C5	2.3303	2.2400	1.4573	1.3622		3.2946	2.2796	2.2077	1.0855
H6	2.1201	1.0890	3.1640	2.2796	3.2946		4.1537	2.7481	4.3384
H7	2.1201	3.1640	1.0890	3.2946	2.2796	4.1537		4.3384	2.7481
H8	3.3640	2.2754	3.3079	1.0855	2.2077	2.7481	4.3384		2.7132
H9	3.3640	3.3079	2.2754	2.2077	1.0855	4.3384	2.7481	2.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.567	N1	C2	H6	120.962
N1	C3	C5	112.567	N1	C3	H7	120.962
C2	N1	C3	104.537	C2	C4	C5	105.164
C2	C4	H8	126.353	C3	C5	C4	105.164
C3	C5	H9	126.353	C4	C2	H6	126.471
C4	C5	H9	128.483	C5	C3	H7	126.471
C5	C4	H8	128.483

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

using model chemistry: mPW1PW91/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	-0.419
2	C	0.111
3	C	0.111
4	C	0.788
5	C	0.788
6	H	-0.300
7	H	-0.300
8	H	-0.390
9	H	-0.390

<r²>	82.117
(<r²>)^1/2	9.062

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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