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	hartrees
Energy at 0K	-225.937236
Energy at 298.15K	-225.943276
HF Energy	-225.937236
Nuclear repulsion energy	167.391489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3230	13.56
2	A₁	3067	3067	0.46
3	A₁	1721	1721	20.25
4	A₁	1417	1417	0.24
5	A₁	1378	1378	36.44
6	A₁	1262	1262	4.70
7	A₁	1046	1046	0.90
8	A₁	941	941	10.67
9	A₂	1144	1144	0.00
10	A₂	935	935	0.00
11	A₂	552	552	0.00
12	B₁	3103	3103	2.11
13	B₁	1001	1001	22.32
14	B₁	832	832	4.77
15	B₁	375	375	37.76
16	B₂	3215	3215	3.79
17	B₂	1796	1796	0.38
18	B₂	1398	1398	35.53
19	B₂	1241	1241	1.21
20	B₂	1086	1086	33.86
21	B₂	935	935	70.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.723	-0.940
C5	0.000	-0.723	-0.940
H6	-0.891	0.000	1.829
H7	0.891	0.000	1.829
H8	0.000	1.466	-1.727
H9	0.000	-1.466	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3514	1.3514	2.2526	2.2526	1.0940	1.0940	3.2673	3.2673
N2	1.3514		1.9924	1.2502	2.1085	2.0455	2.0455	2.0610	3.1767
N3	1.3514	1.9924		2.1085	1.2502	2.0455	2.0455	3.1767	2.0610
C4	2.2526	1.2502	2.1085		1.4469	2.9971	2.9971	1.0820	2.3268
C5	2.2526	2.1085	1.2502	1.4469		2.9971	2.9971	2.3268	1.0820
H6	1.0940	2.0455	2.0455	2.9971	2.9971		1.7810	3.9476	3.9476
H7	1.0940	2.0455	2.0455	2.9971	2.9971	1.7810		3.9476	3.9476
H8	3.2673	2.0610	3.1767	1.0820	2.3268	3.9476	3.9476		2.9328
H9	3.2673	3.1767	2.0610	2.3268	1.0820	3.9476	3.9476	2.9328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.907	C1	N3	C5	119.907
N2	C1	N3	94.982	N2	C1	H6	113.112
N2	C1	H7	113.112	N2	C4	C5	102.602
N2	C4	H8	124.032	N3	C1	H6	113.112
N3	C1	H7	113.112	N3	C5	C4	102.602
N3	C5	H9	124.032	C4	C5	H9	133.366
C5	C4	H8	133.366	H6	C1	H7	108.968

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: PBE1PBE/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	C	0.795
2	N	-1.058
3	N	-1.058
4	C	0.368
5	C	0.368
6	H	0.136
7	H	0.136
8	H	0.157
9	H	0.157

<r²>	76.868
(<r²>)^1/2	8.767

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)