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	hartrees
Energy at 0K	-225.983195
Energy at 298.15K	-225.989254
HF Energy	-225.983195
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3333	12.07
2	A₁	3134	3134	0.12
3	A₁	1713	1713	18.66
4	A₁	1445	1445	33.75
5	A₁	1397	1397	13.98
6	A₁	1266	1266	9.16
7	A₁	1045	1045	3.47
8	A₁	942	942	12.00
9	A₂	1168	1168	0.00
10	A₂	935	935	0.00
11	A₂	566	566	0.00
12	B₁	3195	3195	0.10
13	B₁	1044	1044	16.16
14	B₁	850	850	18.81
15	B₁	385	385	52.37
16	B₂	3315	3315	3.89
17	B₂	1784	1784	0.14
18	B₂	1379	1379	12.55
19	B₂	1281	1281	4.47
20	B₂	1096	1096	51.48
21	B₂	956	956	77.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.737	-0.961
C5	0.000	-0.737	-0.961
H6	-0.892	0.000	1.852
H7	0.892	0.000	1.852
H8	0.000	1.481	-1.742
H9	0.000	-1.481	-1.742

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3701	1.3701	2.3043	2.3043	1.0918	1.0918	3.3137	3.3137
N2	1.3701		1.9962	1.2715	2.1357	2.0619	2.0619	2.0824	3.2014
N3	1.3701	1.9962		2.1357	1.2715	2.0619	2.0619	3.2014	2.0824
C4	2.3043	1.2715	2.1357		1.4750	3.0416	3.0416	1.0784	2.3519
C5	2.3043	2.1357	1.2715	1.4750		3.0416	3.0416	2.3519	1.0784
H6	1.0918	2.0619	2.0619	3.0416	3.0416		1.7836	3.9882	3.9882
H7	1.0918	2.0619	2.0619	3.0416	3.0416	1.7836		3.9882	3.9882
H8	3.3137	2.0824	3.2014	1.0784	2.3519	3.9882	3.9882		2.9618
H9	3.3137	3.2014	2.0824	2.3519	1.0784	3.9882	3.9882	2.9618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.413	C1	N3	C5	121.413
N2	C1	N3	93.518	N2	C1	H6	113.277
N2	C1	H7	113.277	N2	C4	C5	101.828
N2	C4	H8	124.592	N3	C1	H6	113.277
N3	C1	H7	113.277	N3	C5	C4	101.828
N3	C5	H9	124.592	C4	C5	H9	133.580
C5	C4	H8	133.580	H6	C1	H7	109.543

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.503
2	N	-0.031
3	N	-0.031
4	C	-0.264
5	C	-0.264
6	H	0.288
7	H	0.288
8	H	0.259
9	H	0.259

<r²>	78.444
(<r²>)^1/2	8.857

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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