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	hartrees
Energy at 0K	-226.099686
Energy at 298.15K	-226.105722
HF Energy	-226.099686
Nuclear repulsion energy	167.120830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3051	5.29
2	A₁	3105	2938	1.61
3	A₁	1749	1655	22.38
4	A₁	1426	1349	1.99
5	A₁	1396	1321	29.22
6	A₁	1255	1187	5.44
7	A₁	1038	982	2.35
8	A₁	939	889	10.17
9	A₂	1163	1100	0.00
10	A₂	910	861	0.00
11	A₂	550	521	0.00
12	B₁	3148	2979	2.10
13	B₁	1016	961	20.87
14	B₁	826	781	6.23
15	B₁	373	353	41.34
16	B₂	3211	3038	1.75
17	B₂	1821	1723	0.77
18	B₂	1404	1328	33.96
19	B₂	1255	1188	1.87
20	B₂	1090	1032	38.79
21	B₂	938	888	67.43

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	0.728	-0.941
C5	0.000	-0.728	-0.941
H6	-0.894	0.000	1.826
H7	0.894	0.000	1.826
H8	0.000	1.470	-1.727
H9	0.000	-1.470	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3570	1.3570	2.2602	2.2602	1.0920	1.0920	3.2741	3.2741
N2	1.3570		1.9937	1.2482	2.1124	2.0468	2.0468	2.0599	3.1788
N3	1.3570	1.9937		2.1124	1.2482	2.0468	2.0468	3.1788	2.0599
C4	2.2602	1.2482	2.1124		1.4567	2.9978	2.9978	1.0806	2.3347
C5	2.2602	2.1124	1.2482	1.4567		2.9978	2.9978	2.3347	1.0806
H6	1.0920	2.0468	2.0468	2.9978	2.9978		1.7873	3.9477	3.9477
H7	1.0920	2.0468	2.0468	2.9978	2.9978	1.7873		3.9477	3.9477
H8	3.2741	2.0599	3.1788	1.0806	2.3347	3.9477	3.9477		2.9403
H9	3.2741	3.1788	2.0599	2.3347	1.0806	3.9477	3.9477	2.9403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.303	C1	N3	C5	120.303
N2	C1	N3	94.551	N2	C1	H6	112.950
N2	C1	H7	112.950	N2	C4	C5	102.422
N2	C4	H8	124.231	N3	C1	H6	112.950
N3	C1	H7	112.950	N3	C5	C4	102.422
N3	C5	H9	124.231	C4	C5	H9	133.348
C5	C4	H8	133.348	H6	C1	H7	109.840

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

using model chemistry: M06-2X/TZVP

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	-0.261
2	N	-0.132
3	N	-0.132
4	C	-0.077
5	C	-0.077
6	H	0.197
7	H	0.197
8	H	0.142
9	H	0.142

<r²>	77.099
(<r²>)^1/2	8.781

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

using model chemistry: M06-2X/TZVP

States and conformations

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