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	hartrees
Energy at 0K	-225.785772
Energy at 298.15K	-225.791863
HF Energy	-225.785772
Nuclear repulsion energy	165.905401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3176	9.10
2	A₁	3119	2984	2.02
3	A₁	1709	1635	22.04
4	A₁	1448	1385	27.11
5	A₁	1395	1335	5.58
6	A₁	1271	1216	10.20
7	A₁	1057	1011	6.33
8	A₁	952	911	9.19
9	A₂	1167	1116	0.00
10	A₂	941	900	0.00
11	A₂	571	546	0.00
12	B₁	3168	3031	0.92
13	B₁	1040	995	17.37
14	B₁	851	814	10.33
15	B₁	401	384	54.97
16	B₂	3302	3159	7.42
17	B₂	1777	1700	0.08
18	B₂	1365	1306	11.77
19	B₂	1273	1218	1.92
20	B₂	1097	1050	37.86
21	B₂	960	918	83.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.731	-0.955
C5	0.000	-0.731	-0.955
H6	-0.891	0.000	1.847
H7	0.891	0.000	1.847
H8	0.000	1.471	-1.739
H9	0.000	-1.471	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3641	1.3641	2.2883	2.2883	1.0930	1.0930	3.2990	3.2990
N2	1.3641		1.9951	1.2666	2.1259	2.0576	2.0576	2.0772	3.1912
N3	1.3641	1.9951		2.1259	1.2666	2.0576	2.0576	3.1912	2.0772
C4	2.2883	1.2666	2.1259		1.4612	3.0294	3.0294	1.0786	2.3370
C5	2.2883	2.1259	1.2666	1.4612		3.0294	3.0294	2.3370	1.0786
H6	1.0930	2.0576	2.0576	3.0294	3.0294		1.7817	3.9772	3.9772
H7	1.0930	2.0576	2.0576	3.0294	3.0294	1.7817		3.9772	3.9772
H8	3.2990	2.0772	3.1912	1.0786	2.3370	3.9772	3.9772		2.9417
H9	3.2990	3.1912	2.0772	2.3370	1.0786	3.9772	3.9772	2.9417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.835	C1	N3	C5	120.835
N2	C1	N3	93.992	N2	C1	H6	113.277
N2	C1	H7	113.277	N2	C4	C5	102.169
N2	C4	H8	124.490	N3	C1	H6	113.277
N3	C1	H7	113.277	N3	C5	C4	102.169
N3	C5	H9	124.490	C4	C5	H9	133.341
C5	C4	H8	133.341	H6	C1	H7	109.183

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	-0.119
2	N	-0.387
3	N	-0.387
4	C	-0.017
5	C	-0.017
6	H	0.262
7	H	0.262
8	H	0.202
9	H	0.202

<r²>	77.805
(<r²>)^1/2	8.821

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)