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	hartrees
Energy at 0K	-225.906372
Energy at 298.15K	-225.912363
HF Energy	-225.664627
Nuclear repulsion energy	166.413666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3125	11.45
2	A₁	3106	2958	0.47
3	A₁	1699	1618	22.84
4	A₁	1438	1369	6.40
5	A₁	1407	1340	20.77
6	A₁	1265	1204	4.14
7	A₁	1045	996	1.00
8	A₁	934	889	9.84
9	A₂	1154	1099	0.00
10	A₂	897	854	0.00
11	A₂	537	512	0.00
12	B₁	3151	3001	0.81
13	B₁	1020	971	22.00
14	B₁	825	786	7.01
15	B₁	356	339	40.68
16	B₂	3268	3113	3.65
17	B₂	1767	1682	0.82
18	B₂	1402	1335	39.04
19	B₂	1259	1199	1.64
20	B₂	1091	1039	40.23
21	B₂	931	886	65.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.726	-0.951
C5	0.000	-0.726	-0.951
H6	-0.894	0.000	1.835
H7	0.894	0.000	1.835
H8	0.000	1.473	-1.732
H9	0.000	-1.473	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3590	1.3590	2.2762	2.2762	1.0930	1.0930	3.2871	3.2871
N2	1.3590		1.9941	1.2631	2.1196	2.0501	2.0501	2.0706	3.1879
N3	1.3590	1.9941		2.1196	1.2631	2.0501	2.0501	3.1879	2.0706
C4	2.2762	1.2631	2.1196		1.4530	3.0149	3.0149	1.0807	2.3344
C5	2.2762	2.1196	1.2631	1.4530		3.0149	3.0149	2.3344	1.0807
H6	1.0930	2.0501	2.0501	3.0149	3.0149		1.7876	3.9618	3.9618
H7	1.0930	2.0501	2.0501	3.0149	3.0149	1.7876		3.9618	3.9618
H8	3.2871	2.0706	3.1879	1.0807	2.3344	3.9618	3.9618		2.9465
H9	3.2871	3.1879	2.0706	2.3344	1.0807	3.9618	3.9618	2.9465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.435	C1	N3	C5	120.435
N2	C1	N3	94.393	N2	C1	H6	113.020
N2	C1	H7	113.020	N2	C4	C5	102.369
N2	C4	H8	123.925	N3	C1	H6	113.020
N3	C1	H7	113.020	N3	C5	C4	102.369
N3	C5	H9	123.925	C4	C5	H9	133.706
C5	C4	H8	133.706	H6	C1	H7	109.728

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

using model chemistry: B2PLYP/6-31+G**

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	-0.085
2	N	-0.303
3	N	-0.303
4	C	-0.004
5	C	-0.004
6	H	0.189
7	H	0.189
8	H	0.161
9	H	0.161

<r²>	77.761
(<r²>)^1/2	8.818

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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