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	hartrees
Energy at 0K	-209.981547
Energy at 298.15K
HF Energy	-209.981547
Nuclear repulsion energy	160.479511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3587	3547	55.26
2	A₁	3197	3161	0.01
3	A₁	3177	3141	2.70
4	A₁	1456	1440	8.98
5	A₁	1385	1370	2.27
6	A₁	1150	1137	2.35
7	A₁	1066	1054	5.21
8	A₁	1008	997	28.68
9	A₁	873	863	0.10
10	A₂	849	840	0.00
11	A₂	661	653	0.00
12	A₂	612	605	0.00
13	B₁	803	794	1.92
14	B₁	705	697	157.85
15	B₁	627	620	0.07
16	B₁	482	477	62.65
17	B₂	3191	3155	2.21
18	B₂	3166	3130	2.14
19	B₂	1525	1508	1.04
20	B₂	1409	1393	4.99
21	B₂	1264	1250	1.54
22	B₂	1127	1114	3.10
23	B₂	1036	1024	26.33
24	B₂	849	840	1.12

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.134
C3	1.127	0.333
C4	-1.127	0.333
C5	0.712	-0.986
C6	-0.712	-0.986
H7	2.119	0.771
H8	-2.119	0.771
H9	1.364	-1.853
H10	-1.364	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0112	1.3758	1.3758	2.2250	2.2250	2.1481	2.1481	3.2732	3.2732
H2	1.0112		2.1239	2.1239	3.1994	3.1994	2.5195	2.5195	4.2136	4.2136
C3	1.3758	2.1239		2.2541	1.3827	2.2631	1.0842	3.2755	2.1994	3.3143
C4	1.3758	2.1239	2.2541		2.2631	1.3827	3.2755	1.0842	3.3143	2.1994
C5	2.2250	3.1994	1.3827	2.2631		1.4240	2.2505	3.3316	1.0851	2.2496
C6	2.2250	3.1994	2.2631	1.3827	1.4240		3.3316	2.2505	2.2496	1.0851
H7	2.1481	2.5195	1.0842	3.2755	2.2505	3.3316		4.2382	2.7307	4.3606
H8	2.1481	2.5195	3.2755	1.0842	3.3316	2.2505	4.2382		4.3606	2.7307
H9	3.2732	4.2136	2.1994	3.3143	1.0851	2.2496	2.7307	4.3606		2.7271
H10	3.2732	4.2136	3.3143	2.1994	2.2496	1.0851	4.3606	2.7307	2.7271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.526	N1	C3	H7	121.212
N1	C4	C6	107.526	N1	C4	H8	121.212
H2	N1	C3	124.995	H2	N1	C4	124.995
C3	N1	C4	110.011	C3	C5	C6	107.469
C3	C5	H9	125.627	C4	C6	C5	107.469
C4	C6	H10	125.627	C5	C3	H7	131.262
C5	C6	H10	126.904	C6	C4	H8	131.262
C6	C5	H9	126.904

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.150
2	H	0.028
3	C	-0.581
4	C	-0.581
5	C	-0.397
6	C	-0.397
7	H	0.530
8	H	0.530
9	H	0.360
10	H	0.360

<r²>	86.308
(<r²>)^1/2	9.290

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)