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	hartrees
Energy at 0K	-209.475563
Energy at 298.15K	-209.480137
HF Energy	-209.475563
Nuclear repulsion energy	151.398050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3139	1.53
2	A₁	3231	3085	1.79
3	A₁	1587	1515	0.33
4	A₁	1465	1399	24.26
5	A₁	1220	1165	1.92
6	A₁	1106	1056	37.37
7	A₁	1060	1012	0.01
8	A₁	881	841	13.03
9	A₂	919	878	0.00
10	A₂	838	800	0.00
11	A₂	499	476	0.00
12	B₁	849	810	1.21
13	B₁	728	695	48.87
14	B₁	546	521	19.39
15	B₂	3266	3118	4.50
16	B₂	3227	3081	19.64
17	B₂	1366	1305	50.26
18	B₂	1297	1238	0.01
19	B₂	1096	1046	4.76
20	B₂	949	906	0.01
21	B₂	690	658	6.47

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.057	0.423
C3	-1.057	0.423
C4	0.678	-0.981
C5	-0.678	-0.981
H6	2.068	0.815
H7	-2.068	0.815
H8	1.352	-1.824
H9	-1.352	-1.824

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3392	1.3392	2.3267	2.3267	2.1119	2.1119	3.3537	3.3537
C2	1.3392		2.1148	1.4543	2.2323	1.0839	3.1497	2.2667	3.2946
C3	1.3392	2.1148		2.2323	1.4543	3.1497	1.0839	3.2946	2.2667
C4	2.3267	1.4543	2.2323		1.3562	2.2712	3.2813	1.0794	2.1980
C5	2.3267	2.2323	1.4543	1.3562		3.2813	2.2712	2.1980	1.0794
H6	2.1119	1.0839	3.1497	2.2712	3.2813		4.1355	2.7353	4.3199
H7	2.1119	3.1497	1.0839	3.2813	2.2712	4.1355		4.3199	2.7353
H8	3.3537	2.2667	3.2946	1.0794	2.1980	2.7353	4.3199		2.7033
H9	3.3537	3.2946	2.2667	2.1980	1.0794	4.3199	2.7353	2.7033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.734	N1	C2	H6	120.921
N1	C3	C5	112.734	N1	C3	H7	120.921
C2	N1	C3	104.294	C2	C4	C5	105.119
C2	C4	H8	126.273	C3	C5	C4	105.119
C3	C5	H9	126.273	C4	C2	H6	126.345
C4	C5	H9	128.609	C5	C3	H7	126.345
C5	C4	H8	128.609

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.259
2	C	-0.006
3	C	-0.006
4	C	-0.162
5	C	-0.162
6	H	0.151
7	H	0.151
8	H	0.146
9	H	0.146

<r²>	81.134
(<r²>)^1/2	9.007

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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