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	hartrees
Energy at 0K	-210.059855
Energy at 298.15K
HF Energy	-209.782070
Nuclear repulsion energy	161.248215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3696	3696	72.41
2	A₁	3285	3285	0.02
3	A₁	3264	3264	2.13
4	A₁	1506	1506	9.53
5	A₁	1422	1422	3.63
6	A₁	1173	1173	1.93
7	A₁	1100	1100	7.41
8	A₁	1040	1040	30.24
9	A₁	901	901	0.24
10	A₂	889	889	0.00
11	A₂	699	699	0.00
12	A₂	628	628	0.00
13	B₁	847	847	0.92
14	B₁	736	736	162.66
15	B₁	644	644	0.19
16	B₁	487	487	71.56
17	B₂	3279	3279	1.60
18	B₂	3253	3253	2.30
19	B₂	1572	1572	1.72
20	B₂	1455	1455	7.40
21	B₂	1322	1322	0.94
22	B₂	1166	1166	2.15
23	B₂	1072	1072	24.97
24	B₂	876	876	1.52

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.122
C3	1.122	0.331
C4	-1.122	0.331
C5	0.710	-0.981
C6	-0.710	-0.981
H7	2.106	0.764
H8	-2.106	0.764
H9	1.357	-1.841
H10	-1.357	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0034	1.3706	1.3706	2.2163	2.2163	2.1359	2.1359	3.2555	3.2555
H2	1.0034		2.1130	2.1130	3.1830	3.1830	2.5061	2.5061	4.1886	4.1886
C3	1.3706	2.1130		2.2441	1.3753	2.2539	1.0750	3.2571	2.1849	3.2959
C4	1.3706	2.1130	2.2441		2.2539	1.3753	3.2571	1.0750	3.2959	2.1849
C5	2.2163	3.1830	1.3753	2.2539		1.4209	2.2343	3.3132	1.0758	2.2390
C6	2.2163	3.1830	2.2539	1.3753	1.4209		3.3132	2.2343	2.2390	1.0758
H7	2.1359	2.5061	1.0750	3.2571	2.2343	3.3132		4.2125	2.7104	4.3332
H8	2.1359	2.5061	3.2571	1.0750	3.3132	2.2343	4.2125		4.3332	2.7104
H9	3.2555	4.1886	2.1849	3.2959	1.0758	2.2390	2.7104	4.3332		2.7135
H10	3.2555	4.1886	3.2959	2.1849	2.2390	1.0758	4.3332	2.7104	2.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.634	N1	C3	H7	121.231
N1	C4	C6	107.634	N1	C4	H8	121.231
H2	N1	C3	125.048	H2	N1	C4	125.048
C3	N1	C4	109.903	C3	C5	C6	107.415
C3	C5	H9	125.661	C4	C6	C5	107.415
C4	C6	H10	125.661	C5	C3	H7	131.135
C5	C6	H10	126.924	C6	C4	H8	131.135
C6	C5	H9	126.924

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.809
2	H	0.180
3	C	0.041
4	C	0.041
5	C	-0.046
6	C	-0.046
7	H	0.164
8	H	0.164
9	H	0.155
10	H	0.155

<r²>	85.707
(<r²>)^1/2	9.258

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)