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	hartrees
Energy at 0K	-225.891822
Energy at 298.15K	-225.897843
HF Energy	-225.891822
Nuclear repulsion energy	166.814876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3120	12.82
2	A₁	3079	2962	0.15
3	A₁	1745	1678	15.92
4	A₁	1420	1366	0.07
5	A₁	1355	1303	32.94
6	A₁	1274	1225	5.32
7	A₁	1048	1008	1.34
8	A₁	936	900	14.41
9	A₂	1131	1088	0.00
10	A₂	926	891	0.00
11	A₂	550	529	0.00
12	B₁	3125	3006	0.64
13	B₁	991	953	19.36
14	B₁	823	792	4.09
15	B₁	371	356	36.68
16	B₂	3227	3104	6.94
17	B₂	1815	1745	0.23
18	B₂	1406	1353	41.50
19	B₂	1223	1176	0.41
20	B₂	1085	1043	25.01
21	B₂	931	896	80.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.282
N3	0.000	-0.996	0.282
C4	0.000	0.726	-0.945
C5	0.000	-0.726	-0.945
H6	-0.896	0.000	1.838
H7	0.896	0.000	1.838
H8	0.000	1.481	-1.733
H9	0.000	-1.481	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3528	1.3528	2.2613	2.2613	1.1017	1.1017	3.2825	3.2825
N2	1.3528		1.9928	1.2560	2.1145	2.0538	2.0538	2.0719	3.1929
N3	1.3528	1.9928		2.1145	1.2560	2.0538	2.0538	3.1929	2.0719
C4	2.2613	1.2560	2.1145		1.4519	3.0125	3.0125	1.0911	2.3432
C5	2.2613	2.1145	1.2560	1.4519		3.0125	3.0125	2.3432	1.0911
H6	1.1017	2.0538	2.0538	3.0125	3.0125		1.7912	3.9684	3.9684
H7	1.1017	2.0538	2.0538	3.0125	3.0125	1.7912		3.9684	3.9684
H8	3.2825	2.0719	3.1929	1.0911	2.3432	3.9684	3.9684		2.9616
H9	3.2825	3.1929	2.0719	2.3432	1.0911	3.9684	3.9684	2.9616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.129	C1	N3	C5	120.129
N2	C1	N3	94.875	N2	C1	H6	113.198
N2	C1	H7	113.198	N2	C4	C5	102.434
N2	C4	H8	123.795	N3	C1	H6	113.198
N3	C1	H7	113.198	N3	C5	C4	102.434
N3	C5	H9	123.795	C4	C5	H9	133.771
C5	C4	H8	133.771	H6	C1	H7	108.765

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.163
2	N	-0.218
3	N	-0.218
4	C	0.014
5	C	0.014
6	H	0.093
7	H	0.093
8	H	0.030
9	H	0.030

<r²>	76.859
(<r²>)^1/2	8.767

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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