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	hartrees
Energy at 0K	-209.975327
Energy at 298.15K	-209.981298
HF Energy	-209.975327
Nuclear repulsion energy	160.504025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3596	3566	56.91
2	A₁	3197	3170	0.02
3	A₁	3176	3150	2.66
4	A₁	1459	1447	8.81
5	A₁	1385	1374	2.25
6	A₁	1151	1142	2.27
7	A₁	1070	1061	5.43
8	A₁	1011	1002	28.67
9	A₁	873	866	0.11
10	A₂	848	841	0.00
11	A₂	658	653	0.00
12	A₂	610	605	0.00
13	B₁	801	795	1.83
14	B₁	702	696	160.97
15	B₁	626	621	0.15
16	B₁	477	473	61.87
17	B₂	3190	3164	2.27
18	B₂	3166	3140	2.04
19	B₂	1527	1514	1.13
20	B₂	1410	1399	5.18
21	B₂	1268	1257	1.52
22	B₂	1131	1121	3.24
23	B₂	1038	1030	26.67
24	B₂	846	839	1.15

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	-1.854
H10	-1.363	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0117	1.3754	1.3754	2.2246	2.2246	2.1480	2.1480	3.2732	3.2732
H2	1.0117		2.1242	2.1242	3.1996	3.1996	2.5198	2.5198	4.2141	4.2141
C3	1.3754	2.1242		2.2532	1.3821	2.2627	1.0844	3.2749	2.1996	3.3137
C4	1.3754	2.1242	2.2532		2.2627	1.3821	3.2749	1.0844	3.3137	2.1996
C5	2.2246	3.1996	1.3821	2.2627		1.4244	2.2498	3.3314	1.0852	2.2496
C6	2.2246	3.1996	2.2627	1.3821	1.4244		3.3314	2.2498	2.2496	1.0852
H7	2.1480	2.5198	1.0844	3.2749	2.2498	3.3314		4.2379	2.7308	4.3601
H8	2.1480	2.5198	3.2749	1.0844	3.3314	2.2498	4.2379		4.3601	2.7308
H9	3.2732	4.2141	2.1996	3.3137	1.0852	2.2496	2.7308	4.3601		2.7262
H10	3.2732	4.2141	3.3137	2.1996	2.2496	1.0852	4.3601	2.7308	2.7262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.559	N1	C3	H7	121.213
N1	C4	C6	107.559	N1	C4	H8	121.213
H2	N1	C3	125.007	H2	N1	C4	125.007
C3	N1	C4	109.986	C3	C5	C6	107.448
C3	C5	H9	125.696	C4	C6	C5	107.448
C4	C6	H10	125.696	C5	C3	H7	131.227
C5	C6	H10	126.856	C6	C4	H8	131.227
C6	C5	H9	126.856

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/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	-0.775
2	H	0.149
3	C	0.085
4	C	0.085
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>	86.275
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)