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	hartrees
Energy at 0K	-226.039243
Energy at 298.15K	-226.045282
HF Energy	-226.039243
Nuclear repulsion energy	167.017584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3081	9.60
2	A₁	3096	2949	0.05
3	A₁	1766	1682	22.11
4	A₁	1424	1356	1.14
5	A₁	1392	1325	21.46
6	A₁	1260	1200	4.80
7	A₁	1041	991	2.27
8	A₁	938	894	11.63
9	A₂	1156	1101	0.00
10	A₂	937	893	0.00
11	A₂	554	528	0.00
12	B₁	3141	2991	0.45
13	B₁	1011	963	18.55
14	B₁	829	790	3.47
15	B₁	378	360	36.72
16	B₂	3220	3066	5.03
17	B₂	1834	1747	0.01
18	B₂	1402	1335	31.09
19	B₂	1247	1187	1.53
20	B₂	1091	1039	28.80
21	B₂	934	890	73.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.278
N3	0.000	-0.997	0.278
C4	0.000	0.729	-0.941
C5	0.000	-0.729	-0.941
H6	-0.894	0.000	1.829
H7	0.894	0.000	1.829
H8	0.000	1.472	-1.728
H9	0.000	-1.472	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3570	1.3570	2.2614	2.2614	1.0940	1.0940	3.2768	3.2768
N2	1.3570		1.9937	1.2488	2.1137	2.0490	2.0490	2.0624	3.1815
N3	1.3570	1.9937		2.1137	1.2488	2.0490	2.0490	3.1815	2.0624
C4	2.2614	1.2488	2.1137		1.4586	3.0013	3.0013	1.0821	2.3376
C5	2.2614	2.1137	1.2488	1.4586		3.0013	3.0013	2.3376	1.0821
H6	1.0940	2.0490	2.0490	3.0013	3.0013		1.7888	3.9526	3.9526
H7	1.0940	2.0490	2.0490	3.0013	3.0013	1.7888		3.9526	3.9526
H8	3.2768	2.0624	3.1815	1.0821	2.3376	3.9526	3.9526		2.9435
H9	3.2768	3.1815	2.0624	2.3376	1.0821	3.9526	3.9526	2.9435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.356	C1	N3	C5	120.356
N2	C1	N3	94.545	N2	C1	H6	112.998
N2	C1	H7	112.998	N2	C4	C5	102.371
N2	C4	H8	124.302	N3	C1	H6	112.998
N3	C1	H7	112.998	N3	C5	C4	102.371
N3	C5	H9	124.302	C4	C5	H9	133.327
C5	C4	H8	133.327	H6	C1	H7	109.685

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.161
2	N	-0.148
3	N	-0.148
4	C	-0.113
5	C	-0.113
6	H	0.184
7	H	0.184
8	H	0.157
9	H	0.157

<r²>	76.671
(<r²>)^1/2	8.756

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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