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	hartrees
Energy at 0K	-225.857754
Energy at 298.15K	-225.863679
HF Energy	-225.857754
Nuclear repulsion energy	166.157827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3114	18.22
2	A₁	2982	2952	0.00
3	A₁	1670	1653	17.32
4	A₁	1363	1349	0.49
5	A₁	1325	1312	27.13
6	A₁	1232	1220	7.06
7	A₁	1014	1003	2.19
8	A₁	894	885	12.95
9	A₂	1098	1086	0.00
10	A₂	891	882	0.00
11	A₂	534	528	0.00
12	B₁	3018	2987	0.65
13	B₁	963	953	15.20
14	B₁	796	788	3.25
15	B₁	363	359	36.20
16	B₂	3131	3099	11.08
17	B₂	1730	1712	0.13
18	B₂	1331	1318	30.08
19	B₂	1189	1177	1.24
20	B₂	1055	1044	21.10
21	B₂	903	894	81.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.730	-0.951
C5	0.000	-0.730	-0.951
H6	-0.897	0.000	1.849
H7	0.897	0.000	1.849
H8	0.000	1.488	-1.737
H9	0.000	-1.488	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3562	1.3562	2.2748	2.2748	1.1050	1.1050	3.2954	3.2954
N2	1.3562		1.9935	1.2633	2.1227	2.0611	2.0611	2.0796	3.2025
N3	1.3562	1.9935		2.1227	1.2633	2.0611	2.0611	3.2025	2.0796
C4	2.2748	1.2633	2.1227		1.4597	3.0294	3.0294	1.0918	2.3527
C5	2.2748	2.1227	1.2633	1.4597		3.0294	3.0294	2.3527	1.0918
H6	1.1050	2.0611	2.0611	3.0294	3.0294		1.7937	3.9846	3.9846
H7	1.1050	2.0611	2.0611	3.0294	3.0294	1.7937		3.9846	3.9846
H8	3.2954	2.0796	3.2025	1.0918	2.3527	3.9846	3.9846		2.9753
H9	3.2954	3.2025	2.0796	2.3527	1.0918	3.9846	3.9846	2.9753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.500	C1	N3	C5	120.500
N2	C1	N3	94.605	N2	C1	H6	113.339
N2	C1	H7	113.339	N2	C4	C5	102.198
N2	C4	H8	123.849	N3	C1	H6	113.339
N3	C1	H7	113.339	N3	C5	C4	102.198
N3	C5	H9	123.849	C4	C5	H9	133.954
C5	C4	H8	133.954	H6	C1	H7	108.507

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

using model chemistry: PBEPBE/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	-0.179
2	N	-0.120
3	N	-0.120
4	C	-0.100
5	C	-0.100
6	H	0.177
7	H	0.177
8	H	0.132
9	H	0.132

<r²>	77.290
(<r²>)^1/2	8.791

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

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

States and conformations

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