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	hartrees
Energy at 0K	-225.961617
Energy at 298.15K	-225.967665
HF Energy	-225.961617
Nuclear repulsion energy	167.373825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3108	14.22
2	A₁	3065	2948	0.44
3	A₁	1717	1651	21.01
4	A₁	1414	1360	0.20
5	A₁	1377	1324	36.22
6	A₁	1260	1211	4.63
7	A₁	1044	1004	1.00
8	A₁	941	905	10.65
9	A₂	1143	1099	0.00
10	A₂	938	902	0.00
11	A₂	553	532	0.00
12	B₁	3102	2983	1.93
13	B₁	1001	963	22.37
14	B₁	834	802	4.71
15	B₁	378	363	37.44
16	B₂	3217	3094	4.11
17	B₂	1791	1722	0.38
18	B₂	1395	1341	35.42
19	B₂	1239	1192	1.25
20	B₂	1084	1043	33.65
21	B₂	935	900	70.52

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	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.829
H7	0.890	0.000	1.829
H8	0.000	1.466	-1.726
H9	0.000	-1.466	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3517	1.3517	2.2532	2.2532	1.0938	1.0938	3.2675	3.2675
N2	1.3517		1.9925	1.2502	2.1088	2.0456	2.0456	2.0607	3.1765
N3	1.3517	1.9925		2.1088	1.2502	2.0456	2.0456	3.1765	2.0607
C4	2.2532	1.2502	2.1088		1.4474	2.9973	2.9973	1.0815	2.3269
C5	2.2532	2.1088	1.2502	1.4474		2.9973	2.9973	2.3269	1.0815
H6	1.0938	2.0456	2.0456	2.9973	2.9973		1.7809	3.9474	3.9474
H7	1.0938	2.0456	2.0456	2.9973	2.9973	1.7809		3.9474	3.9474
H8	3.2675	2.0607	3.1765	1.0815	2.3269	3.9474	3.9474		2.9328
H9	3.2675	3.1765	2.0607	2.3269	1.0815	3.9474	3.9474	2.9328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.929	C1	N3	C5	119.929
N2	C1	N3	94.956	N2	C1	H6	113.112
N2	C1	H7	113.112	N2	C4	C5	102.593
N2	C4	H8	124.035	N3	C1	H6	113.112
N3	C1	H7	113.112	N3	C5	C4	102.593
N3	C5	H9	124.035	C4	C5	H9	133.372
C5	C4	H8	133.372	H6	C1	H7	108.991

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.140
2	N	-0.427
3	N	-0.427
4	C	-0.278
5	C	-0.278
6	H	0.290
7	H	0.290
8	H	0.485
9	H	0.485

<r²>	76.890
(<r²>)^1/2	8.769

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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