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	hartrees
Energy at 0K	-209.916805
Energy at 298.15K	-209.922729
HF Energy	-209.916805
Nuclear repulsion energy	160.300825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3610	3572	50.00
2	A₁	3213	3180	0.19
3	A₁	3192	3159	3.57
4	A₁	1466	1451	6.82
5	A₁	1392	1377	3.02
6	A₁	1154	1142	2.51
7	A₁	1077	1066	4.45
8	A₁	1016	1006	23.89
9	A₁	869	860	0.02
10	A₂	824	815	0.00
11	A₂	641	635	0.00
12	A₂	609	603	0.00
13	B₁	772	764	11.81
14	B₁	706	699	101.09
15	B₁	627	620	2.32
16	B₁	464	459	56.43
17	B₂	3206	3173	4.42
18	B₂	3181	3148	2.03
19	B₂	1534	1518	3.64
20	B₂	1425	1411	5.21
21	B₂	1261	1248	2.57
22	B₂	1138	1126	2.83
23	B₂	1043	1033	22.89
24	B₂	844	835	0.78

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.135
C3	1.128	0.334
C4	-1.128	0.334
C5	0.713	-0.987
C6	-0.713	-0.987
H7	2.119	0.778
H8	-2.119	0.778
H9	1.365	-1.857
H10	-1.365	-1.857

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0120	1.3765	1.3765	2.2273	2.2273	2.1473	2.1473	3.2779	3.2779
H2	1.0120		2.1250	2.1250	3.2025	3.2025	2.5167	2.5167	4.2191	4.2191
C3	1.3765	2.1250		2.2558	1.3849	2.2659	1.0861	3.2774	2.2041	3.3188
C4	1.3765	2.1250	2.2558		2.2659	1.3849	3.2774	1.0861	3.3188	2.2041
C5	2.2273	3.2025	1.3849	2.2659		1.4258	2.2566	3.3370	1.0871	2.2523
C6	2.2273	3.2025	2.2659	1.3849	1.4258		3.3370	2.2566	2.2523	1.0871
H7	2.1473	2.5167	1.0861	3.2774	2.2566	3.3370		4.2386	2.7409	4.3681
H8	2.1473	2.5167	3.2774	1.0861	3.3370	2.2566	4.2386		4.3681	2.7409
H9	3.2779	4.2191	2.2041	3.3188	1.0871	2.2523	2.7409	4.3681		2.7291
H10	3.2779	4.2191	3.3188	2.2041	2.2523	1.0871	4.3681	2.7409	2.7291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.533	N1	C3	H7	120.923
N1	C4	C6	107.533	N1	C4	H8	120.923
H2	N1	C3	124.972	H2	N1	C4	124.972
C3	N1	C4	110.056	C3	C5	C6	107.439
C3	C5	H9	125.733	C4	C6	C5	107.439
C4	C6	H10	125.733	C5	C3	H7	131.544
C5	C6	H10	126.828	C6	C4	H8	131.544
C6	C5	H9	126.828

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/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	-0.214
2	H	0.261
3	C	-0.091
4	C	-0.091
5	C	-0.143
6	C	-0.143
7	H	0.116
8	H	0.116
9	H	0.094
10	H	0.094

<r²>	85.750
(<r²>)^1/2	9.260

All results from a given calculation for C4H5N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)