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	hartrees
Energy at 0K	-39.076722
Energy at 298.15K	-39.082716
HF Energy	-39.076722
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3234	28.87
2	A₁	3084	3084	2.18
3	A₁	1714	1714	21.88
4	A₁	1436	1436	1.20
5	A₁	1404	1404	26.88
6	A₁	1262	1262	4.23
7	A₁	1036	1036	1.20
8	A₁	934	934	14.49
9	A₂	1168	1168	0.00
10	A₂	927	927	0.00
11	A₂	545	545	0.00
12	B₁	3132	3132	0.64
13	B₁	1016	1016	22.75
14	B₁	834	834	7.10
15	B₁	347	347	36.85
16	B₂	3219	3219	12.10
17	B₂	1786	1786	0.58
18	B₂	1411	1411	41.88
19	B₂	1264	1264	1.62
20	B₂	1092	1092	41.67
21	B₂	928	928	73.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.209
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.732	-0.949
C5	0.000	-0.732	-0.949
H6	-0.897	0.000	1.839
H7	0.897	0.000	1.839
H8	0.000	1.482	-1.734
H9	0.000	-1.482	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3627	1.3627	2.2790	2.2790	1.0961	1.0961	3.2954	3.2954
N2	1.3627		1.9949	1.2579	2.1223	2.0564	2.0564	2.0722	3.1951
N3	1.3627	1.9949		2.1223	1.2579	2.0564	2.0564	3.1951	2.0722
C4	2.2790	1.2579	2.1223		1.4646	3.0191	3.0191	1.0858	2.3497
C5	2.2790	2.1223	1.2579	1.4646		3.0191	3.0191	2.3497	1.0858
H6	1.0961	2.0564	2.0564	3.0191	3.0191		1.7936	3.9712	3.9712
H7	1.0961	2.0564	2.0564	3.0191	3.0191	1.7936		3.9712	3.9712
H8	3.2954	2.0722	3.1951	1.0858	2.3497	3.9712	3.9712		2.9648
H9	3.2954	3.1951	2.0722	2.3497	1.0858	3.9712	3.9712	2.9648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.782	C1	N3	C5	120.782
N2	C1	N3	94.101	N2	C1	H6	113.063
N2	C1	H7	113.063	N2	C4	C5	102.168
N2	C4	H8	124.136	N3	C1	H6	113.063
N3	C1	H7	113.063	N3	C5	C4	102.168
N3	C5	H9	124.136	C4	C5	H9	133.697
C5	C4	H8	133.697	H6	C1	H7	109.807

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.491
2	N	0.067
3	N	0.067
4	C	-0.258
5	C	-0.258
6	H	0.236
7	H	0.236
8	H	0.200
9	H	0.200

<r²>	64.422
(<r²>)^1/2	8.026

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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