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	hartrees
Energy at 0K	-208.832672
Energy at 298.15K	-208.839028
HF Energy	-208.832672
Nuclear repulsion energy	162.530907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3935	3563	87.80
2	A₁	3419	3096	0.60
3	A₁	3395	3074	7.20
4	A₁	1636	1481	13.24
5	A₁	1530	1385	7.05
6	A₁	1256	1137	2.50
7	A₁	1150	1042	25.92
8	A₁	1100	996	23.80
9	A₁	963	872	0.58
10	A₂	987	894	0.00
11	A₂	808	732	0.00
12	A₂	677	613	0.00
13	B₁	960	869	0.18
14	B₁	834	755	119.80
15	B₁	684	619	0.10
16	B₁	494	448	96.62
17	B₂	3411	3089	12.51
18	B₂	3383	3063	3.57
19	B₂	1730	1566	9.51
20	B₂	1578	1429	9.29
21	B₂	1425	1290	1.02
22	B₂	1242	1124	0.93
23	B₂	1157	1048	17.04
24	B₂	940	851	2.49

Atom	y (Å)	z (Å)
N1	0.000	1.111
H2	0.000	2.100
C3	1.110	0.325
C4	-1.110	0.325
C5	0.713	-0.970
C6	-0.713	-0.970
H7	2.090	0.755
H8	-2.090	0.755
H9	1.357	-1.826
H10	-1.357	-1.826

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9891	1.3605	1.3605	2.2002	2.2002	2.1205	2.1205	3.2351	3.2351
H2	0.9891		2.0938	2.0938	3.1522	3.1522	2.4861	2.4861	4.1537	4.1537
C3	1.3605	2.0938		2.2210	1.3549	2.2369	1.0697	3.2294	2.1649	3.2730
C4	1.3605	2.0938	2.2210		2.2369	1.3549	3.2294	1.0697	3.2730	2.1649
C5	2.2002	3.1522	1.3549	2.2369		1.4263	2.2071	3.2915	1.0704	2.2395
C6	2.2002	3.1522	2.2369	1.3549	1.4263		3.2915	2.2071	2.2395	1.0704
H7	2.1205	2.4861	1.0697	3.2294	2.2071	3.2915		4.1806	2.6824	4.3056
H8	2.1205	2.4861	3.2294	1.0697	3.2915	2.2071	4.1806		4.3056	2.6824
H9	3.2351	4.1537	2.1649	3.2730	1.0704	2.2395	2.6824	4.3056		2.7132
H10	3.2351	4.1537	3.2730	2.1649	2.2395	1.0704	4.3056	2.6824	2.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.240	N1	C3	H7	121.046
N1	C4	C6	108.240	N1	C4	H8	121.046
H2	N1	C3	125.293	H2	N1	C4	125.293
C3	N1	C4	109.414	C3	C5	C6	107.053
C3	C5	H9	125.997	C4	C6	C5	107.053
C4	C6	H10	125.997	C5	C3	H7	130.715
C5	C6	H10	126.950	C6	C4	H8	130.715
C6	C5	H9	126.950

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/6-31G(2df,p)

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	-0.347
2	H	0.306
3	C	-0.072
4	C	-0.072
5	C	-0.203
6	C	-0.203
7	H	0.154
8	H	0.154
9	H	0.141
10	H	0.141

<r²>	83.990
(<r²>)^1/2	9.165

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)