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	hartrees
Energy at 0K	-226.047095
Energy at 298.15K	-226.053123
HF Energy	-226.047095
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3273	14.74
2	A₁	3093	3093	0.07
3	A₁	1757	1757	17.92
4	A₁	1443	1443	0.05
5	A₁	1405	1405	25.72
6	A₁	1278	1278	5.27
7	A₁	1056	1056	1.73
8	A₁	949	949	12.46
9	A₂	1163	1163	0.00
10	A₂	939	939	0.00
11	A₂	553	553	0.00
12	B₁	3142	3142	0.00
13	B₁	1014	1014	19.79
14	B₁	839	839	3.21
15	B₁	359	359	41.76
16	B₂	3257	3257	10.05
17	B₂	1831	1831	0.03
18	B₂	1427	1427	33.02
19	B₂	1268	1268	0.68
20	B₂	1102	1102	34.65
21	B₂	937	937	75.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.726	-0.944
C5	0.000	-0.726	-0.944
H6	-0.894	0.000	1.831
H7	0.894	0.000	1.831
H8	0.000	1.471	-1.730
H9	0.000	-1.471	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3561	1.3561	2.2636	2.2636	1.0945	1.0945	3.2789	3.2789
N2	1.3561		1.9935	1.2541	2.1136	2.0487	2.0487	2.0660	3.1833
N3	1.3561	1.9935		2.1136	1.2541	2.0487	2.0487	3.1833	2.0660
C4	2.2636	1.2541	2.1136		1.4519	3.0045	3.0045	1.0832	2.3335
C5	2.2636	2.1136	1.2541	1.4519		3.0045	3.0045	2.3335	1.0832
H6	1.0945	2.0487	2.0487	3.0045	3.0045		1.7889	3.9555	3.9555
H7	1.0945	2.0487	2.0487	3.0045	3.0045	1.7889		3.9555	3.9555
H8	3.2789	2.0660	3.1833	1.0832	2.3335	3.9555	3.9555		2.9421
H9	3.2789	3.1833	2.0660	2.3335	1.0832	3.9555	3.9555	2.9421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.223	C1	N3	C5	120.223
N2	C1	N3	94.616	N2	C1	H6	113.006
N2	C1	H7	113.006	N2	C4	C5	102.469
N2	C4	H8	124.072	N3	C1	H6	113.006
N3	C1	H7	113.006	N3	C5	C4	102.469
N3	C5	H9	124.072	C4	C5	H9	133.458
C5	C4	H8	133.458	H6	C1	H7	109.607

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

using model chemistry: wB97X-D/6-31G**

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	0.022
2	N	-0.385
3	N	-0.385
4	C	0.034
5	C	0.034
6	H	0.193
7	H	0.193
8	H	0.147
9	H	0.147

<r²>	76.696
(<r²>)^1/2	8.758

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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