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	hartrees
Energy at 0K	-225.877121
Energy at 298.15K	-225.883142
HF Energy	-225.877121
Nuclear repulsion energy	167.032303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3107	16.04
2	A₁	3094	2942	0.00
3	A₁	1753	1668	19.18
4	A₁	1438	1368	2.18
5	A₁	1408	1339	22.41
6	A₁	1279	1216	6.03
7	A₁	1055	1004	1.90
8	A₁	944	898	12.74
9	A₂	1157	1100	0.00
10	A₂	927	882	0.00
11	A₂	553	525	0.00
12	B₁	3135	2982	0.03
13	B₁	1015	966	17.31
14	B₁	831	790	4.06
15	B₁	375	356	41.36
16	B₂	3251	3092	10.90
17	B₂	1824	1735	0.08
18	B₂	1417	1347	34.30
19	B₂	1253	1192	0.89
20	B₂	1100	1046	30.66
21	B₂	932	886	77.72

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	1.832
H7	0.893	0.000	1.832
H8	0.000	1.472	-1.730
H9	0.000	-1.472	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3531	1.3531	2.2594	2.2594	1.0965	1.0965	3.2759	3.2759
N2	1.3531		1.9928	1.2541	2.1125	2.0488	2.0488	2.0665	3.1841
N3	1.3531	1.9928		2.1125	1.2541	2.0488	2.0488	3.1841	2.0665
C4	2.2594	1.2541	2.1125		1.4502	3.0047	3.0047	1.0848	2.3338
C5	2.2594	2.1125	1.2541	1.4502		3.0047	3.0047	2.3338	1.0848
H6	1.0965	2.0488	2.0488	3.0047	3.0047		1.7868	3.9567	3.9567
H7	1.0965	2.0488	2.0488	3.0047	3.0047	1.7868		3.9567	3.9567
H8	3.2759	2.0665	3.1841	1.0848	2.3338	3.9567	3.9567		2.9445
H9	3.2759	3.1841	2.0665	2.3338	1.0848	3.9567	3.9567	2.9445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.081	C1	N3	C5	120.081
N2	C1	N3	94.847	N2	C1	H6	113.098
N2	C1	H7	113.098	N2	C4	C5	102.496
N2	C4	H8	123.974	N3	C1	H6	113.098
N3	C1	H7	113.098	N3	C5	C4	102.496
N3	C5	H9	123.974	C4	C5	H9	133.530
C5	C4	H8	133.530	H6	C1	H7	109.122

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	-0.096
2	N	-0.359
3	N	-0.359
4	C	-0.017
5	C	-0.017
6	H	0.237
7	H	0.237
8	H	0.187
9	H	0.187

<r²>	76.661
(<r²>)^1/2	8.756

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)