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	hartrees
Energy at 0K	-226.137161
Energy at 298.15K	-226.143152
HF Energy	-226.137161
Nuclear repulsion energy	166.523021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3101	18.91
2	A₁	3071	2944	0.24
3	A₁	1714	1643	19.77
4	A₁	1428	1369	4.87
5	A₁	1401	1343	14.95
6	A₁	1264	1212	5.63
7	A₁	1039	996	1.96
8	A₁	925	886	13.06
9	A₂	1146	1099	0.00
10	A₂	916	878	0.00
11	A₂	541	519	0.00
12	B₁	3111	2982	0.07
13	B₁	1009	968	18.72
14	B₁	823	789	3.50
15	B₁	364	349	40.31
16	B₂	3218	3085	14.93
17	B₂	1780	1706	0.32
18	B₂	1391	1334	33.94
19	B₂	1248	1196	1.18
20	B₂	1088	1043	31.01
21	B₂	918	880	78.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.727	-0.949
C5	0.000	-0.727	-0.949
H6	-0.894	0.000	1.837
H7	0.894	0.000	1.837
H8	0.000	1.478	-1.730
H9	0.000	-1.478	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3577	1.3577	2.2719	2.2719	1.0956	1.0956	3.2855	3.2855
N2	1.3577		1.9939	1.2600	2.1183	2.0520	2.0520	2.0693	3.1900
N3	1.3577	1.9939		2.1183	1.2600	2.0520	2.0520	3.1900	2.0693
C4	2.2719	1.2600	2.1183		1.4543	3.0146	3.0146	1.0841	2.3398
C5	2.2719	2.1183	1.2600	1.4543		3.0146	3.0146	2.3398	1.0841
H6	1.0956	2.0520	2.0520	3.0146	3.0146		1.7882	3.9636	3.9636
H7	1.0956	2.0520	2.0520	3.0146	3.0146	1.7882		3.9636	3.9636
H8	3.2855	2.0693	3.1900	1.0841	2.3398	3.9636	3.9636		2.9563
H9	3.2855	3.1900	2.0693	2.3398	1.0841	3.9636	3.9636	2.9563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.391	C1	N3	C5	120.391
N2	C1	N3	94.491	N2	C1	H6	113.100
N2	C1	H7	113.100	N2	C4	C5	102.363
N2	C4	H8	123.786	N3	C1	H6	113.100
N3	C1	H7	113.100	N3	C5	C4	102.363
N3	C5	H9	123.786	C4	C5	H9	133.850
C5	C4	H8	133.850	H6	C1	H7	109.390

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

using model chemistry: TPSSh/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	0.046
2	N	-0.398
3	N	-0.398
4	C	0.046
5	C	0.046
6	H	0.189
7	H	0.189
8	H	0.140
9	H	0.140

<r²>	77.009
(<r²>)^1/2	8.775

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

using model chemistry: TPSSh/6-31G**

States and conformations

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