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	hartrees
Energy at 0K	-225.919729
Energy at 298.15K	-225.925653
HF Energy	-225.919729
Nuclear repulsion energy	166.330278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3108	16.53
2	A₁	2981	2947	0.40
3	A₁	1650	1631	19.55
4	A₁	1363	1347	0.03
5	A₁	1323	1308	37.16
6	A₁	1226	1212	7.16
7	A₁	1011	999	2.35
8	A₁	897	886	11.65
9	A₂	1098	1085	0.00
10	A₂	875	866	0.00
11	A₂	532	526	0.00
12	B₁	3013	2979	1.83
13	B₁	965	954	17.81
14	B₁	797	788	5.65
15	B₁	357	353	40.92
16	B₂	3130	3094	7.54
17	B₂	1715	1695	1.27
18	B₂	1331	1315	33.78
19	B₂	1196	1182	0.78
20	B₂	1052	1040	29.18
21	B₂	905	894	75.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.728	-0.950
C5	0.000	-0.728	-0.950
H6	-0.896	0.000	1.846
H7	0.896	0.000	1.846
H8	0.000	1.484	-1.736
H9	0.000	-1.484	-1.736

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3554	1.3554	2.2720	2.2720	1.1030	1.1030	3.2912	3.2912
N2	1.3554		1.9934	1.2626	2.1204	2.0582	2.0582	2.0771	3.1985
N3	1.3554	1.9934		2.1204	1.2626	2.0582	2.0582	3.1985	2.0771
C4	2.2720	1.2626	2.1204		1.4559	3.0247	3.0247	1.0902	2.3472
C5	2.2720	2.1204	1.2626	1.4559		3.0247	3.0247	2.3472	1.0902
H6	1.1030	2.0582	2.0582	3.0247	3.0247		1.7916	3.9787	3.9787
H7	1.1030	2.0582	2.0582	3.0247	3.0247	1.7916		3.9787	3.9787
H8	3.2912	2.0771	3.1985	1.0902	2.3472	3.9787	3.9787		2.9679
H9	3.2912	3.1985	2.0771	2.3472	1.0902	3.9787	3.9787	2.9679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.375	C1	N3	C5	120.375
N2	C1	N3	94.670	N2	C1	H6	113.292
N2	C1	H7	113.292	N2	C4	C5	102.290
N2	C4	H8	123.806	N3	C1	H6	113.292
N3	C1	H7	113.292	N3	C5	C4	102.290
N3	C5	H9	123.806	C4	C5	H9	133.905
C5	C4	H8	133.905	H6	C1	H7	108.610

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

using model chemistry: PBEPBEultrafine/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	-0.328
2	N	-0.024
3	N	-0.024
4	C	-0.115
5	C	-0.115
6	H	0.190
7	H	0.190
8	H	0.113
9	H	0.113

<r²>	77.739
(<r²>)^1/2	8.817

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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