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	hartrees
Energy at 0K	-209.332025
Energy at 298.15K	-209.336574
HF Energy	-209.107488
Nuclear repulsion energy	150.897133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3274	3.11
2	A₁	3234	3234	2.46
3	A₁	1569	1569	1.09
4	A₁	1451	1451	23.33
5	A₁	1215	1215	3.90
6	A₁	1101	1101	41.69
7	A₁	1059	1059	0.21
8	A₁	886	886	11.34
9	A₂	875	875	0.00
10	A₂	823	823	0.00
11	A₂	493	493	0.00
12	B₁	829	829	0.10
13	B₁	708	708	72.52
14	B₁	546	546	23.56
15	B₂	3254	3254	10.36
16	B₂	3229	3229	19.36
17	B₂	1378	1378	39.41
18	B₂	1307	1307	0.07
19	B₂	1083	1083	14.21
20	B₂	959	959	0.62
21	B₂	717	717	0.09

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.062	0.424
C3	-1.062	0.424
C4	0.682	-0.984
C5	-0.682	-0.984
H6	2.070	0.821
H7	-2.070	0.821
H8	1.353	-1.830
H9	-1.353	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3444	1.3444	2.3344	2.3344	2.1135	2.1135	3.3628	3.3628
C2	1.3444		2.1241	1.4588	2.2414	1.0831	3.1568	2.2730	3.3037
C3	1.3444	2.1241		2.2414	1.4588	3.1568	1.0831	3.3037	2.2730
C4	2.3344	1.4588	2.2414		1.3634	2.2771	3.2907	1.0800	2.2035
C5	2.3344	2.2414	1.4588	1.3634		3.2907	2.2771	2.2035	1.0800
H6	2.1135	1.0831	3.1568	2.2771	3.2907		4.1396	2.7463	4.3294
H7	2.1135	3.1568	1.0831	3.2907	2.2771	4.1396		4.3294	2.7463
H8	3.3628	2.2730	3.3037	1.0800	2.2035	2.7463	4.3294		2.7059
H9	3.3628	3.3037	2.2730	2.2035	1.0800	4.3294	2.7463	2.7059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.704	N1	C2	H6	120.691
N1	C3	C5	112.704	N1	C3	H7	120.691
C2	N1	C3	104.364	C2	C4	C5	105.114
C2	C4	H8	126.458	C3	C5	C4	105.114
C3	C5	H9	126.458	C4	C2	H6	126.605
C4	C5	H9	128.429	C5	C3	H7	126.605
C5	C4	H8	128.429

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

using model chemistry: B2PLYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.289
2	C	-0.038
3	C	-0.038
4	C	-0.248
5	C	-0.248
6	H	0.218
7	H	0.218
8	H	0.213
9	H	0.213

<r²>	82.092
(<r²>)^1/2	9.060

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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