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	hartrees
Energy at 0K	-225.882687
Energy at 298.15K	-225.888713
HF Energy	-225.882687
Nuclear repulsion energy	167.033951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3109	13.93
2	A₁	3083	2943	0.00
3	A₁	1751	1671	18.42
4	A₁	1430	1365	0.16
5	A₁	1393	1330	26.19
6	A₁	1277	1218	5.86
7	A₁	1054	1006	1.83
8	A₁	942	899	12.84
9	A₂	1147	1094	0.00
10	A₂	929	886	0.00
11	A₂	552	527	0.00
12	B₁	3126	2983	0.12
13	B₁	1007	961	18.20
14	B₁	830	792	3.48
15	B₁	373	356	41.54
16	B₂	3242	3094	10.01
17	B₂	1822	1739	0.08
18	B₂	1412	1347	34.60
19	B₂	1246	1189	0.53
20	B₂	1094	1044	29.82
21	B₂	930	888	78.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.725	-0.943
C5	0.000	-0.725	-0.943
H6	-0.893	0.000	1.833
H7	0.893	0.000	1.833
H8	0.000	1.471	-1.730
H9	0.000	-1.471	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3530	1.3530	2.2594	2.2594	1.0963	1.0963	3.2758	3.2758
N2	1.3530		1.9928	1.2544	2.1125	2.0489	2.0489	2.0668	3.1836
N3	1.3530	1.9928		2.1125	1.2544	2.0489	2.0489	3.1836	2.0668
C4	2.2594	1.2544	2.1125		1.4499	3.0053	3.0053	1.0845	2.3328
C5	2.2594	2.1125	1.2544	1.4499		3.0053	3.0053	2.3328	1.0845
H6	1.0963	2.0489	2.0489	3.0053	3.0053		1.7851	3.9572	3.9572
H7	1.0963	2.0489	2.0489	3.0053	3.0053	1.7851		3.9572	3.9572
H8	3.2758	2.0668	3.1836	1.0845	2.3328	3.9572	3.9572		2.9424
H9	3.2758	3.1836	2.0668	2.3328	1.0845	3.9572	3.9572	2.9424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.072	C1	N3	C5	120.072
N2	C1	N3	94.859	N2	C1	H6	113.132
N2	C1	H7	113.132	N2	C4	C5	102.499
N2	C4	H8	124.018	N3	C1	H6	113.132
N3	C1	H7	113.132	N3	C5	C4	102.499
N3	C5	H9	124.018	C4	C5	H9	133.483
C5	C4	H8	133.483	H6	C1	H7	108.999

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

using model chemistry: HSEh1PBE/6-31G**

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	0.018
2	N	-0.387
3	N	-0.387
4	C	0.038
5	C	0.038
6	H	0.196
7	H	0.196
8	H	0.144
9	H	0.144

<r²>	76.651
(<r²>)^1/2	8.755

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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