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	hartrees
Energy at 0K	-225.893475
Energy at 298.15K	-225.899488
HF Energy	-225.893475
Nuclear repulsion energy	166.901393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3117	12.35
2	A₁	3085	2946	0.75
3	A₁	1736	1657	19.58
4	A₁	1426	1361	0.03
5	A₁	1385	1323	35.49
6	A₁	1269	1212	4.98
7	A₁	1051	1003	0.82
8	A₁	937	895	10.07
9	A₂	1144	1092	0.00
10	A₂	922	880	0.00
11	A₂	547	522	0.00
12	B₁	3128	2987	1.60
13	B₁	1003	958	22.70
14	B₁	828	791	5.58
15	B₁	368	351	42.29
16	B₂	3249	3103	4.28
17	B₂	1810	1728	1.08
18	B₂	1407	1343	39.84
19	B₂	1243	1187	1.06
20	B₂	1091	1041	35.47
21	B₂	926	885	72.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.725	-0.945
C5	0.000	-0.725	-0.945
H6	-0.893	0.000	1.834
H7	0.893	0.000	1.834
H8	0.000	1.472	-1.730
H9	0.000	-1.472	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3539	1.3539	2.2628	2.2628	1.0963	1.0963	3.2778	3.2778
N2	1.3539		1.9930	1.2568	2.1139	2.0494	2.0494	2.0676	3.1847
N3	1.3539	1.9930		2.1139	1.2568	2.0494	2.0494	3.1847	2.0676
C4	2.2628	1.2568	2.1139		1.4495	3.0079	3.0079	1.0839	2.3328
C5	2.2628	2.1139	1.2568	1.4495		3.0079	3.0079	2.3328	1.0839
H6	1.0963	2.0494	2.0494	3.0079	3.0079		1.7864	3.9585	3.9585
H7	1.0963	2.0494	2.0494	3.0079	3.0079	1.7864		3.9585	3.9585
H8	3.2778	2.0676	3.1847	1.0839	2.3328	3.9585	3.9585		2.9440
H9	3.2778	3.1847	2.0676	2.3328	1.0839	3.9585	3.9585	2.9440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.117	C1	N3	C5	120.117
N2	C1	N3	94.790	N2	C1	H6	113.112
N2	C1	H7	113.112	N2	C4	C5	102.488
N2	C4	H8	123.925	N3	C1	H6	113.112
N3	C1	H7	113.112	N3	C5	C4	102.488
N3	C5	H9	123.925	C4	C5	H9	133.586
C5	C4	H8	133.586	H6	C1	H7	109.120

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

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

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	-0.190
2	N	-0.246
3	N	-0.246
4	C	-0.042
5	C	-0.042
6	H	0.214
7	H	0.214
8	H	0.169
9	H	0.169

<r²>	77.314
(<r²>)^1/2	8.793

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

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

States and conformations

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