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	hartrees
Energy at 0K	-209.053388
Energy at 298.15K	-209.059410
HF Energy	-209.053388
Nuclear repulsion energy	161.552777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3590	3545	73.06
2	A₁	3202	3163	0.00
3	A₁	3182	3143	0.42
4	A₁	1479	1461	6.58
5	A₁	1418	1401	2.07
6	A₁	1184	1169	3.02
7	A₁	1072	1058	7.17
8	A₁	1014	1001	28.55
9	A₁	881	871	0.05
10	A₂	848	838	0.00
11	A₂	659	651	0.00
12	A₂	623	616	0.00
13	B₁	794	785	2.74
14	B₁	696	687	157.64
15	B₁	639	632	0.64
16	B₁	514	508	76.61
17	B₂	3196	3156	0.10
18	B₂	3172	3133	1.66
19	B₂	1546	1527	3.64
20	B₂	1454	1437	4.46
21	B₂	1258	1242	3.37
22	B₂	1133	1120	6.16
23	B₂	1036	1023	31.53
24	B₂	857	846	0.89

Atom	y (Å)	z (Å)
N1	0.000	1.112
H2	0.000	2.127
C3	1.117	0.332
C4	-1.117	0.332
C5	0.706	-0.978
C6	-0.706	-0.978
H7	2.112	0.768
H8	-2.112	0.768
H9	1.358	-1.849
H10	-1.358	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0149	1.3622	1.3622	2.2067	2.2067	2.1404	2.1404	3.2577	3.2577
H2	1.0149		2.1140	2.1140	3.1849	3.1849	2.5121	2.5121	4.2015	4.2015
C3	1.3622	2.1140		2.2335	1.3737	2.2447	1.0868	3.2585	2.1944	3.2986
C4	1.3622	2.1140	2.2335		2.2447	1.3737	3.2585	1.0868	3.2986	2.1944
C5	2.2067	3.1849	1.3737	2.2447		1.4111	2.2425	3.3152	1.0876	2.2394
C6	2.2067	3.1849	2.2447	1.3737	1.4111		3.3152	2.2425	2.2394	1.0876
H7	2.1404	2.5121	1.0868	3.2585	2.2425	3.3152		4.2250	2.7233	4.3462
H8	2.1404	2.5121	3.2585	1.0868	3.3152	2.2425	4.2250		4.3462	2.7233
H9	3.2577	4.2015	2.1944	3.2986	1.0876	2.2394	2.7233	4.3462		2.7156
H10	3.2577	4.2015	3.2986	2.1944	2.2394	1.0876	4.3462	2.7233	2.7156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.520	N1	C3	H7	121.439
N1	C4	C6	107.520	N1	C4	H8	121.439
H2	N1	C3	124.936	H2	N1	C4	124.936
C3	N1	C4	110.127	C3	C5	C6	107.417
C3	C5	H9	125.734	C4	C6	C5	107.417
C4	C6	H10	125.734	C5	C3	H7	131.041
C5	C6	H10	126.849	C6	C4	H8	131.041
C6	C5	H9	126.849

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: LSDA/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	-0.355
2	H	0.243
3	C	0.027
4	C	0.027
5	C	-0.217
6	C	-0.217
7	H	0.130
8	H	0.130
9	H	0.116
10	H	0.116

<r²>	85.023
(<r²>)^1/2	9.221

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)