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	hartrees
Energy at 0K	-225.957061
Energy at 298.15K	-225.963114
HF Energy	-225.957061
Nuclear repulsion energy	167.410892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3104	15.59
2	A₁	3066	2947	0.11
3	A₁	1723	1656	19.78
4	A₁	1414	1359	0.04
5	A₁	1378	1325	33.10
6	A₁	1262	1213	5.25
7	A₁	1046	1005	1.65
8	A₁	942	905	12.92
9	A₂	1143	1098	0.00
10	A₂	941	904	0.00
11	A₂	556	534	0.00
12	B₁	3101	2980	1.16
13	B₁	1003	964	21.84
14	B₁	835	802	4.59
15	B₁	379	364	37.68
16	B₂	3214	3089	6.30
17	B₂	1796	1726	0.20
18	B₂	1396	1341	35.17
19	B₂	1239	1191	0.81
20	B₂	1085	1043	31.80
21	B₂	938	901	77.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.829
H7	0.890	0.000	1.829
H8	0.000	1.467	-1.726
H9	0.000	-1.467	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3514	1.3514	2.2521	2.2521	1.0938	1.0938	3.2667	3.2667
N2	1.3514		1.9924	1.2496	2.1085	2.0455	2.0455	2.0603	3.1763
N3	1.3514	1.9924		2.1085	1.2496	2.0455	2.0455	3.1763	2.0603
C4	2.2521	1.2496	2.1085		1.4476	2.9969	2.9969	1.0817	2.3273
C5	2.2521	2.1085	1.2496	1.4476		2.9969	2.9969	2.3273	1.0817
H6	1.0938	2.0455	2.0455	2.9969	2.9969		1.7798	3.9473	3.9473
H7	1.0938	2.0455	2.0455	2.9969	2.9969	1.7798		3.9473	3.9473
H8	3.2667	2.0603	3.1763	1.0817	2.3273	3.9473	3.9473		2.9331
H9	3.2667	3.1763	2.0603	2.3273	1.0817	3.9473	3.9473	2.9331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.916	C1	N3	C5	119.916
N2	C1	N3	94.986	N2	C1	H6	113.135
N2	C1	H7	113.135	N2	C4	C5	102.591
N2	C4	H8	124.044	N3	C1	H6	113.135
N3	C1	H7	113.135	N3	C5	C4	102.591
N3	C5	H9	124.044	C4	C5	H9	133.365
C5	C4	H8	133.365	H6	C1	H7	108.889

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.011
2	N	-0.145
3	N	-0.145
4	C	-0.111
5	C	-0.111
6	H	0.127
7	H	0.127
8	H	0.135
9	H	0.135

<r²>	76.625
(<r²>)^1/2	8.754

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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