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	hartrees
Energy at 0K
Energy at 298.15K	0.041187
HF Energy	0.041187
Nuclear repulsion energy	98.688425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2839	3017	169.29
2	A₁	2803	2978	132.47
3	A₁	2785	2959	84.24
4	A₁	1458	1549	3.71
5	A₁	1413	1501	0.26
6	A₁	1251	1330	23.41
7	A₁	1144	1215	5.06
8	A₁	1093	1161	30.45
9	A₁	812	862	3.48
10	A₂	914	971	0.00
11	A₂	844	896	0.00
12	A₂	512	544	0.00
13	B₁	872	927	0.49
14	B₁	809	859	169.16
15	B₁	593	630	73.89
16	B₁	481	511	14.14
17	B₂	2794	2968	95.26
18	B₂	2781	2955	183.85
19	B₂	1575	1673	0.03
20	B₂	1429	1519	0.75
21	B₂	1294	1374	0.46
22	B₂	1214	1290	4.32
23	B₂	1098	1166	20.56
24	B₂	789	838	0.01

Atom	y (Å)	z (Å)
N1	0.000	1.146
H2	0.000	2.136
C3	1.133	0.328
C4	-1.133	0.328
C5	0.710	-0.995
C6	-0.710	-0.995
H7	2.098	0.727
H8	-2.098	0.727
H9	1.367	-1.805
H10	-1.367	-1.805

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9898	1.3977	1.3977	2.2565	2.2565	2.1397	2.1397	3.2531	3.2531
H2	0.9898		2.1338	2.1338	3.2111	3.2111	2.5276	2.5276	4.1720	4.1720
C3	1.3977	2.1338		2.2665	1.3895	2.2695	1.0440	3.2559	2.1464	3.2871
C4	1.3977	2.1338	2.2665		2.2695	1.3895	3.2559	1.0440	3.2871	2.1464
C5	2.2565	3.2111	1.3895	2.2695		1.4208	2.2117	3.2945	1.0429	2.2300
C6	2.2565	3.2111	2.2695	1.3895	1.4208		3.2945	2.2117	2.2300	1.0429
H7	2.1397	2.5276	1.0440	3.2559	2.2117	3.2945		4.1964	2.6355	4.2920
H8	2.1397	2.5276	3.2559	1.0440	3.2945	2.2117	4.1964		4.2920	2.6355
H9	3.2531	4.1720	2.1464	3.2871	1.0429	2.2300	2.6355	4.2920		2.7346
H10	3.2531	4.1720	3.2871	2.1464	2.2300	1.0429	4.2920	2.6355	2.7346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.110	N1	C3	H7	121.732
N1	C4	C6	108.110	N1	C4	H8	121.732
H2	N1	C3	125.828	H2	N1	C4	125.828
C3	N1	C4	108.345	C3	C5	C6	107.718
C3	C5	H9	123.244	C4	C6	C5	107.718
C4	C6	H10	123.244	C5	C3	H7	130.159
C5	C6	H10	129.038	C6	C4	H8	130.159
C6	C5	H9	129.038

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PM6

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	-0.168
2	H	0.253
3	C	-0.151
4	C	-0.151
5	C	-0.207
6	C	-0.207
7	H	0.160
8	H	0.160
9	H	0.155
10	H	0.155

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PM6

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)