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	hartrees
Energy at 0K	-226.076371
Energy at 298.15K	-226.082406
HF Energy	-226.076371
Nuclear repulsion energy	167.014636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3226	10.65
2	A₁	3114	3114	0.24
3	A₁	1756	1756	21.47
4	A₁	1438	1438	5.92
5	A₁	1405	1405	19.21
6	A₁	1261	1261	6.11
7	A₁	1039	1039	2.39
8	A₁	938	938	12.13
9	A₂	1171	1171	0.00
10	A₂	916	916	0.00
11	A₂	550	550	0.00
12	B₁	3157	3157	0.30
13	B₁	1020	1020	20.66
14	B₁	821	821	8.40
15	B₁	381	381	39.03
16	B₂	3211	3211	4.30
17	B₂	1824	1824	0.56
18	B₂	1411	1411	39.09
19	B₂	1250	1250	2.84
20	B₂	1094	1094	34.81
21	B₂	940	940	73.01

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	0.730	-0.941
C5	0.000	-0.730	-0.941
H6	-0.894	0.000	1.827
H7	0.894	0.000	1.827
H8	0.000	1.475	-1.726
H9	0.000	-1.475	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3572	1.3572	2.2618	2.2618	1.0929	1.0929	3.2762	3.2762
N2	1.3572		1.9937	1.2489	2.1139	2.0476	2.0476	2.0607	3.1825
N3	1.3572	1.9937		2.1139	1.2489	2.0476	2.0476	3.1825	2.0607
C4	2.2618	1.2489	2.1139		1.4591	2.9998	2.9998	1.0822	2.3401
C5	2.2618	2.1139	1.2489	1.4591		2.9998	2.9998	2.3401	1.0822
H6	1.0929	2.0476	2.0476	2.9998	2.9998		1.7889	3.9499	3.9499
H7	1.0929	2.0476	2.0476	2.9998	2.9998	1.7889		3.9499	3.9499
H8	3.2762	2.0607	3.1825	1.0822	2.3401	3.9499	3.9499		2.9503
H9	3.2762	3.1825	2.0607	2.3401	1.0822	3.9499	3.9499	2.9503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.373	C1	N3	C5	120.373
N2	C1	N3	94.535	N2	C1	H6	112.949
N2	C1	H7	112.949	N2	C4	C5	102.360
N2	C4	H8	124.095	N3	C1	H6	112.949
N3	C1	H7	112.949	N3	C5	C4	102.360
N3	C5	H9	124.095	C4	C5	H9	133.545
C5	C4	H8	133.545	H6	C1	H7	109.857

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

using model chemistry: M06-2X/6-311G*

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	-0.249
2	N	-0.286
3	N	-0.286
4	C	-0.108
5	C	-0.108
6	H	0.280
7	H	0.280
8	H	0.238
9	H	0.238

<r²>	76.963
(<r²>)^1/2	8.773

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

using model chemistry: M06-2X/6-311G*

States and conformations

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