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	hartrees
Energy at 0K	-208.883158
Energy at 298.15K	-208.889538
HF Energy	-208.883158
Nuclear repulsion energy	162.622801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	965	877	0.76	0.80	0.72	0.83
2	A₁	1097	997	27.07	1.08	0.75	0.86
3	A₁	1147	1042	27.53	0.94	0.13	0.23
4	A₁	1252	1137	2.10	54.71	0.06	0.12
5	A₁	1524	1384	6.85	78.98	0.23	0.38
6	A₁	1628	1479	15.39	32.61	0.09	0.17
7	A₁	3388	3078	4.25	26.01	0.60	0.75
8	A₁	3411	3099	0.13	188.16	0.15	0.26
9	A₁	3923	3564	94.51	82.07	0.22	0.35
10	A₂	673	612	0.00	0.09	0.75	0.86
11	A₂	814	739	0.00	5.06	0.75	0.86
12	A₂	1007	915	0.00	1.13	0.75	0.86
13	B₁	508	462	96.18	0.00	0.75	0.86
14	B₁	681	619	0.46	0.53	0.75	0.86
15	B₁	827	751	175.26	0.16	0.75	0.86
16	B₁	982	892	0.12	4.13	0.75	0.86
17	B₂	941	855	3.11	2.93	0.75	0.86
18	B₂	1152	1047	20.29	3.53	0.75	0.86
19	B₂	1237	1124	0.85	2.62	0.75	0.86
20	B₂	1428	1298	0.63	0.58	0.75	0.86
21	B₂	1567	1424	8.79	5.81	0.75	0.86
22	B₂	1716	1559	3.95	0.88	0.75	0.86
23	B₂	3376	3067	3.59	86.39	0.75	0.86
24	B₂	3404	3093	5.19	3.73	0.75	0.86

Atom	y (Å)	z (Å)
N1	0.000	1.111
H2	0.000	2.100
C3	1.110	0.326
C4	-1.110	0.326
C5	0.712	-0.970
C6	-0.712	-0.970
H7	2.089	0.752
H8	-2.089	0.752
H9	1.356	-1.824
H10	-1.356	-1.824

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9889	1.3594	1.3594	2.1992	2.1992	2.1201	2.1201	3.2321	3.2321
H2	0.9889		2.0924	2.0924	3.1511	3.1511	2.4866	2.4866	4.1507	4.1507
C3	1.3594	2.0924		2.2198	1.3553	2.2360	1.0681	3.2276	2.1633	3.2707
C4	1.3594	2.0924	2.2198		2.2360	1.3553	3.2276	1.0681	3.2707	2.1633
C5	2.1992	3.1511	1.3553	2.2360		1.4249	2.2045	3.2885	1.0687	2.2372
C6	2.1992	3.1511	2.2360	1.3553	1.4249		3.2885	2.2045	2.2372	1.0687
H7	2.1201	2.4866	1.0681	3.2276	2.2045	3.2885		4.1789	2.6776	4.3010
H8	2.1201	2.4866	3.2276	1.0681	3.2885	2.2045	4.1789		4.3010	2.6776
H9	3.2321	4.1507	2.1633	3.2707	1.0687	2.2372	2.6776	4.3010		2.7111
H10	3.2321	4.1507	3.2707	2.1633	2.2372	1.0687	4.3010	2.6776	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.214	N1	C3	H7	121.241
N1	C4	C6	108.214	N1	C4	H8	121.241
H2	N1	C3	125.266	H2	N1	C4	125.266
C3	N1	C4	109.467	C3	C5	C6	107.053
C3	C5	H9	125.954	C4	C6	C5	107.053
C4	C6	H10	125.954	C5	C3	H7	130.545
C5	C6	H10	126.994	C6	C4	H8	130.545
C6	C5	H9	126.994

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/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	-1.010
2	H	0.161
3	C	0.111
4	C	0.111
5	C	0.019
6	C	0.019
7	H	0.149
8	H	0.149
9	H	0.146
10	H	0.146

<r²>	84.505
(<r²>)^1/2	9.193

All results from a given calculation for C4H5N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)