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	hartrees
Energy at 0K	-209.985144
Energy at 298.15K
HF Energy	-209.749442
Nuclear repulsion energy	160.864259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3704	3704	51.71
2	A₁	3286	3286	0.18
3	A₁	3264	3264	7.55
4	A₁	1515	1515	6.54
5	A₁	1432	1432	4.56
6	A₁	1178	1178	2.01
7	A₁	1104	1104	8.26
8	A₁	1043	1043	30.12
9	A₁	903	903	0.22
10	A₂	829	829	0.00
11	A₂	658	658	0.00
12	A₂	620	620	0.00
13	B₁	796	796	6.65
14	B₁	716	716	168.55
15	B₁	639	639	0.01
16	B₁	440	440	79.81
17	B₂	3281	3281	8.67
18	B₂	3253	3253	3.53
19	B₂	1586	1586	5.61
20	B₂	1478	1478	7.57
21	B₂	1321	1321	1.04
22	B₂	1174	1174	2.33
23	B₂	1075	1075	26.87
24	B₂	882	882	1.36

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.126
C3	1.124	0.332
C4	-1.124	0.332
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.111	0.766
H8	-2.111	0.766
H9	1.360	-1.847
H10	-1.360	-1.847

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0045	1.3737	1.3737	2.2218	2.2218	2.1410	2.1410	3.2646	3.2646
H2	1.0045		2.1169	2.1169	3.1896	3.1896	2.5111	2.5111	4.1986	4.1986
C3	1.3737	2.1169		2.2489	1.3787	2.2589	1.0782	3.2648	2.1914	3.3044
C4	1.3737	2.1169	2.2489		2.2589	1.3787	3.2648	1.0782	3.3044	2.1914
C5	2.2218	3.1896	1.3787	2.2589		1.4238	2.2406	3.3215	1.0794	2.2444
C6	2.2218	3.1896	2.2589	1.3787	1.4238		3.3215	2.2406	2.2444	1.0794
H7	2.1410	2.5111	1.0782	3.2648	2.2406	3.3215		4.2228	2.7189	4.3448
H8	2.1410	2.5111	3.2648	1.0782	3.3215	2.2406	4.2228		4.3448	2.7189
H9	3.2646	4.1986	2.1914	3.3044	1.0794	2.2444	2.7189	4.3448		2.7198
H10	3.2646	4.1986	3.3044	2.1914	2.2444	1.0794	4.3448	2.7189	2.7198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.650	N1	C3	H7	121.189
N1	C4	C6	107.650	N1	C4	H8	121.189
H2	N1	C3	125.061	H2	N1	C4	125.061
C3	N1	C4	109.877	C3	C5	C6	107.412
C3	C5	H9	125.693	C4	C6	C5	107.412
C4	C6	H10	125.693	C5	C3	H7	131.161
C5	C6	H10	126.895	C6	C4	H8	131.161
C6	C5	H9	126.895

All results from a given calculation for C₄H₅N (Pyrrole)

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	-0.495
2	H	0.351
3	C	-0.048
4	C	-0.048
5	C	-0.283
6	C	-0.283
7	H	0.211
8	H	0.211
9	H	0.193
10	H	0.193

<r²>	85.655
(<r²>)^1/2	9.255

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)