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	hartrees
Energy at 0K	-209.985458
Energy at 298.15K	-209.991413
HF Energy	-209.985458
Nuclear repulsion energy	160.491940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3595	3551	54.56
2	A₁	3203	3164	0.02
3	A₁	3183	3144	3.12
4	A₁	1459	1441	7.16
5	A₁	1388	1371	2.49
6	A₁	1152	1138	2.28
7	A₁	1069	1056	5.11
8	A₁	1011	998	28.44
9	A₁	873	863	0.11
10	A₂	843	832	0.00
11	A₂	655	647	0.00
12	A₂	613	605	0.00
13	B₁	793	783	2.41
14	B₁	701	692	151.24
15	B₁	628	620	0.02
16	B₁	473	467	59.33
17	B₂	3197	3159	2.68
18	B₂	3172	3133	2.31
19	B₂	1527	1509	2.01
20	B₂	1416	1399	4.64
21	B₂	1267	1252	1.53
22	B₂	1130	1116	3.24
23	B₂	1037	1025	26.85
24	B₂	850	840	1.05

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.133
C3	1.127	0.334
C4	-1.127	0.334
C5	0.712	-0.986
C6	-0.712	-0.986
H7	2.119	0.772
H8	-2.119	0.772
H9	1.363	-1.854
H10	-1.363	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0112	1.3751	1.3751	2.2246	2.2246	2.1476	2.1476	3.2732	3.2732
H2	1.0112		2.1231	2.1231	3.1991	3.1991	2.5186	2.5186	4.2137	4.2137
C3	1.3751	2.1231		2.2537	1.3833	2.2631	1.0843	3.2751	2.2007	3.3143
C4	1.3751	2.1231	2.2537		2.2631	1.3833	3.2751	1.0843	3.3143	2.2007
C5	2.2246	3.1991	1.3833	2.2631		1.4235	2.2513	3.3318	1.0853	2.2488
C6	2.2246	3.1991	2.2631	1.3833	1.4235		3.3318	2.2513	2.2488	1.0853
H7	2.1476	2.5186	1.0843	3.2751	2.2513	3.3318		4.2377	2.7326	4.3607
H8	2.1476	2.5186	3.2751	1.0843	3.3318	2.2513	4.2377		4.3607	2.7326
H9	3.2732	4.2137	2.2007	3.3143	1.0853	2.2488	2.7326	4.3607		2.7252
H10	3.2732	4.2137	3.3143	2.2007	2.2488	1.0853	4.3607	2.7326	2.7252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.507	N1	C3	H7	121.216
N1	C4	C6	107.507	N1	C4	H8	121.216
H2	N1	C3	124.969	H2	N1	C4	124.969
C3	N1	C4	110.061	C3	C5	C6	107.463
C3	C5	H9	125.689	C4	C6	C5	107.463
C4	C6	H10	125.689	C5	C3	H7	131.277
C5	C6	H10	126.849	C6	C4	H8	131.277
C6	C5	H9	126.849

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.090
2	H	0.167
3	C	-0.112
4	C	-0.112
5	C	-0.163
6	C	-0.163
7	H	0.124
8	H	0.124
9	H	0.112
10	H	0.112

<r²>	86.134
(<r²>)^1/2	9.281

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)