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	hartrees
Energy at 0K	-225.944054
Energy at 298.15K	-225.950126
HF Energy	-225.944054
Nuclear repulsion energy	165.715191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3163	10.73
2	A₁	3107	2976	1.39
3	A₁	1696	1625	22.34
4	A₁	1445	1384	26.42
5	A₁	1387	1328	4.66
6	A₁	1264	1211	10.15
7	A₁	1049	1005	6.56
8	A₁	943	903	8.97
9	A₂	1163	1114	0.00
10	A₂	932	893	0.00
11	A₂	566	542	0.00
12	B₁	3155	3022	0.62
13	B₁	1036	993	16.63
14	B₁	846	810	10.58
15	B₁	397	381	54.60
16	B₂	3285	3146	8.48
17	B₂	1761	1687	0.04
18	B₂	1355	1298	11.31
19	B₂	1269	1216	2.27
20	B₂	1090	1044	37.51
21	B₂	954	914	83.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.216
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.732	-0.957
C5	0.000	-0.732	-0.957
H6	-0.891	0.000	1.849
H7	0.891	0.000	1.849
H8	0.000	1.473	-1.741
H9	0.000	-1.473	-1.741

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3655	1.3655	2.2924	2.2924	1.0935	1.0935	3.3034	3.3034
N2	1.3655		1.9954	1.2682	2.1282	2.0595	2.0595	2.0794	3.1944
N3	1.3655	1.9954		2.1282	1.2682	2.0595	2.0595	3.1944	2.0794
C4	2.2924	1.2682	2.1282		1.4638	3.0336	3.0336	1.0793	2.3406
C5	2.2924	2.1282	1.2682	1.4638		3.0336	3.0336	2.3406	1.0793
H6	1.0935	2.0595	2.0595	3.0336	3.0336		1.7827	3.9817	3.9817
H7	1.0935	2.0595	2.0595	3.0336	3.0336	1.7827		3.9817	3.9817
H8	3.3034	2.0794	3.1944	1.0793	2.3406	3.9817	3.9817		2.9467
H9	3.3034	3.1944	2.0794	2.3406	1.0793	3.9817	3.9817	2.9467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.962	C1	N3	C5	120.962
N2	C1	N3	93.879	N2	C1	H6	113.297
N2	C1	H7	113.297	N2	C4	C5	102.099
N2	C4	H8	124.507	N3	C1	H6	113.297
N3	C1	H7	113.297	N3	C5	C4	102.099
N3	C5	H9	124.507	C4	C5	H9	133.394
C5	C4	H8	133.394	H6	C1	H7	109.203

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

using model chemistry: B3PW91/6-31G

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	-0.116
2	N	-0.382
3	N	-0.382
4	C	-0.017
5	C	-0.017
6	H	0.259
7	H	0.259
8	H	0.198
9	H	0.198

<r²>	77.903
(<r²>)^1/2	8.826

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

using model chemistry: B3PW91/6-31G

States and conformations

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