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	hartrees
Energy at 0K	-226.062750
Energy at 298.15K	-226.068782
HF Energy	-226.062750
Nuclear repulsion energy	166.577883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3237	7.51
2	A₁	3109	3109	0.89
3	A₁	1748	1748	20.12
4	A₁	1424	1424	0.03
5	A₁	1383	1383	34.06
6	A₁	1264	1264	5.03
7	A₁	1041	1041	0.57
8	A₁	938	938	10.85
9	A₂	1144	1144	0.00
10	A₂	914	914	0.00
11	A₂	545	545	0.00
12	B₁	3157	3157	2.24
13	B₁	1002	1002	22.75
14	B₁	823	823	7.03
15	B₁	375	375	38.31
16	B₂	3222	3222	1.77
17	B₂	1820	1820	0.23
18	B₂	1405	1405	34.75
19	B₂	1233	1233	2.76
20	B₂	1085	1085	33.50
21	B₂	931	931	67.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.730	-0.946
C5	0.000	-0.730	-0.946
H6	-0.899	0.000	1.832
H7	0.899	0.000	1.832
H8	0.000	1.480	-1.733
H9	0.000	-1.480	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3588	1.3588	2.2698	2.2698	1.0973	1.0973	3.2884	3.2884
N2	1.3588		1.9941	1.2549	2.1178	2.0522	2.0522	2.0705	3.1918
N3	1.3588	1.9941		2.1178	1.2549	2.0522	2.0522	3.1918	2.0705
C4	2.2698	1.2549	2.1178		1.4595	3.0098	3.0098	1.0873	2.3454
C5	2.2698	2.1178	1.2549	1.4595		3.0098	3.0098	2.3454	1.0873
H6	1.0973	2.0522	2.0522	3.0098	3.0098		1.7985	3.9636	3.9636
H7	1.0973	2.0522	2.0522	3.0098	3.0098	1.7985		3.9636	3.9636
H8	3.2884	2.0705	3.1918	1.0873	2.3454	3.9636	3.9636		2.9590
H9	3.2884	3.1918	2.0705	2.3454	1.0873	3.9636	3.9636	2.9590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.500	C1	N3	C5	120.500
N2	C1	N3	94.404	N2	C1	H6	112.912
N2	C1	H7	112.912	N2	C4	C5	102.298
N2	C4	H8	124.106	N3	C1	H6	112.912
N3	C1	H7	112.912	N3	C5	C4	102.298
N3	C5	H9	124.106	C4	C5	H9	133.596
C5	C4	H8	133.596	H6	C1	H7	110.078

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

using model chemistry: M06-2X/aug-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	0.992
2	N	-0.240
3	N	-0.240
4	C	0.382
5	C	0.382
6	H	-0.341
7	H	-0.341
8	H	-0.297
9	H	-0.297

<r²>	77.518
(<r²>)^1/2	8.804

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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