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	hartrees
Energy at 0K	-209.975328
Energy at 298.15K
HF Energy	-209.975328
Nuclear repulsion energy	160.509561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3595	3595	56.85
2	A₁	3197	3197	0.01
3	A₁	3177	3177	2.67
4	A₁	1458	1458	8.70
5	A₁	1386	1386	2.30
6	A₁	1151	1151	2.25
7	A₁	1070	1070	5.25
8	A₁	1011	1011	28.83
9	A₁	873	873	0.11
10	A₂	848	848	0.00
11	A₂	657	657	0.00
12	A₂	610	610	0.00
13	B₁	801	801	1.96
14	B₁	702	702	160.82
15	B₁	626	626	0.17
16	B₁	478	478	61.88
17	B₂	3191	3191	2.19
18	B₂	3166	3166	2.11
19	B₂	1526	1526	1.17
20	B₂	1410	1410	5.08
21	B₂	1268	1268	1.54
22	B₂	1131	1131	3.30
23	B₂	1038	1038	26.70
24	B₂	846	846	1.16

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.134
C3	1.127	0.333
C4	-1.127	0.333
C5	0.712	-0.985
C6	-0.712	-0.985
H7	2.119	0.771
H8	-2.119	0.771
H9	1.363	-1.853
H10	-1.363	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0118	1.3753	1.3753	2.2246	2.2246	2.1477	2.1477	3.2730	3.2730
H2	1.0118		2.1240	2.1240	3.1996	3.1996	2.5194	2.5194	4.2139	4.2139
C3	1.3753	2.1240		2.2531	1.3824	2.2625	1.0843	3.2746	2.1993	3.3138
C4	1.3753	2.1240	2.2531		2.2625	1.3824	3.2746	1.0843	3.3138	2.1993
C5	2.2246	3.1996	1.3824	2.2625		1.4237	2.2502	3.3311	1.0852	2.2494
C6	2.2246	3.1996	2.2625	1.3824	1.4237		3.3311	2.2502	2.2494	1.0852
H7	2.1477	2.5194	1.0843	3.2746	2.2502	3.3311		4.2374	2.7305	4.3602
H8	2.1477	2.5194	3.2746	1.0843	3.3311	2.2502	4.2374		4.3602	2.7305
H9	3.2730	4.2139	2.1993	3.3138	1.0852	2.2494	2.7305	4.3602		2.7269
H10	3.2730	4.2139	3.3138	2.1993	2.2494	1.0852	4.3602	2.7305	2.7269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.547	N1	C3	H7	121.204
N1	C4	C6	107.547	N1	C4	H8	121.204
H2	N1	C3	125.003	H2	N1	C4	125.003
C3	N1	C4	109.994	C3	C5	C6	107.456
C3	C5	H9	125.642	C4	C6	C5	107.456
C4	C6	H10	125.642	C5	C3	H7	131.249
C5	C6	H10	126.902	C6	C4	H8	131.249
C6	C5	H9	126.902

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.774
2	H	0.149
3	C	0.084
4	C	0.084
5	C	-0.024
6	C	-0.024
7	H	0.131
8	H	0.131
9	H	0.122
10	H	0.122

<r²>	86.270
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)