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	hartrees
Energy at 0K	-225.842779
Energy at 298.15K	-225.848684
HF Energy	-225.842779
Nuclear repulsion energy	165.970922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3108	19.94
2	A₁	2998	2948	0.01
3	A₁	1679	1652	17.57
4	A₁	1384	1361	3.92
5	A₁	1354	1332	20.61
6	A₁	1244	1223	7.38
7	A₁	1018	1001	2.38
8	A₁	898	883	12.55
9	A₂	1111	1093	0.00
10	A₂	878	863	0.00
11	A₂	531	522	0.00
12	B₁	3033	2983	0.08
13	B₁	973	957	14.01
14	B₁	793	779	4.50
15	B₁	360	354	39.76
16	B₂	3145	3094	15.06
17	B₂	1740	1711	0.37
18	B₂	1350	1327	32.19
19	B₂	1204	1184	1.34
20	B₂	1064	1046	25.18
21	B₂	900	885	79.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.730	-0.953
C5	0.000	-0.730	-0.953
H6	-0.899	0.000	1.850
H7	0.899	0.000	1.850
H8	0.000	1.491	-1.739
H9	0.000	-1.491	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3574	1.3574	2.2789	2.2789	1.1058	1.1058	3.3004	3.3004
N2	1.3574		1.9938	1.2662	2.1242	2.0621	2.0621	2.0827	3.2064
N3	1.3574	1.9938		2.1242	1.2662	2.0621	2.0621	3.2064	2.0827
C4	2.2789	1.2662	2.1242		1.4591	3.0326	3.0326	1.0938	2.3550
C5	2.2789	2.1242	1.2662	1.4591		3.0326	3.0326	2.3550	1.0938
H6	1.1058	2.0621	2.0621	3.0326	3.0326		1.7980	3.9885	3.9885
H7	1.1058	2.0621	2.0621	3.0326	3.0326	1.7980		3.9885	3.9885
H8	3.3004	2.0827	3.2064	1.0938	2.3550	3.9885	3.9885		2.9810
H9	3.3004	3.2064	2.0827	2.3550	1.0938	3.9885	3.9885	2.9810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.555	C1	N3	C5	120.555
N2	C1	N3	94.512	N2	C1	H6	113.281
N2	C1	H7	113.281	N2	C4	C5	102.189
N2	C4	H8	123.728	N3	C1	H6	113.281
N3	C1	H7	113.281	N3	C5	C4	102.189
N3	C5	H9	123.728	C4	C5	H9	134.083
C5	C4	H8	134.083	H6	C1	H7	108.771

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

using model chemistry: PBEPBEultrafine/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	-0.094
2	N	-0.328
3	N	-0.328
4	C	-0.008
5	C	-0.008
6	H	0.224
7	H	0.224
8	H	0.159
9	H	0.159

<r²>	77.482
(<r²>)^1/2	8.802

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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