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	hartrees
Energy at 0K	-225.973774
Energy at 298.15K	-225.979868
HF Energy	-225.973774
Nuclear repulsion energy	165.929330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	3148	9.07
2	A₁	3127	2960	1.93
3	A₁	1710	1619	21.97
4	A₁	1454	1377	26.52
5	A₁	1398	1323	5.72
6	A₁	1272	1204	9.89
7	A₁	1057	1001	6.22
8	A₁	953	902	9.22
9	A₂	1171	1108	0.00
10	A₂	942	892	0.00
11	A₂	571	540	0.00
12	B₁	3177	3008	0.84
13	B₁	1043	988	17.68
14	B₁	853	808	10.58
15	B₁	400	379	55.12
16	B₂	3308	3131	7.30
17	B₂	1778	1683	0.07
18	B₂	1369	1296	11.47
19	B₂	1278	1210	2.12
20	B₂	1098	1039	38.78
21	B₂	961	910	82.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.731	-0.955
C5	0.000	-0.731	-0.955
H6	-0.890	0.000	1.845
H7	0.890	0.000	1.845
H8	0.000	1.470	-1.738
H9	0.000	-1.470	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3645	1.3645	2.2885	2.2885	1.0916	1.0916	3.2980	3.2980
N2	1.3645		1.9952	1.2662	2.1258	2.0566	2.0566	2.0758	3.1898
N3	1.3645	1.9952		2.1258	1.2662	2.0566	2.0566	3.1898	2.0758
C4	2.2885	1.2662	2.1258		1.4613	3.0279	3.0279	1.0773	2.3360
C5	2.2885	2.1258	1.2662	1.4613		3.0279	3.0279	2.3360	1.0773
H6	1.0916	2.0566	2.0566	3.0279	3.0279		1.7807	3.9747	3.9747
H7	1.0916	2.0566	2.0566	3.0279	3.0279	1.7807		3.9747	3.9747
H8	3.2980	2.0758	3.1898	1.0773	2.3360	3.9747	3.9747		2.9399
H9	3.2980	3.1898	2.0758	2.3360	1.0773	3.9747	3.9747	2.9399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.849	C1	N3	C5	120.849
N2	C1	N3	93.959	N2	C1	H6	113.251
N2	C1	H7	113.251	N2	C4	C5	102.171
N2	C4	H8	124.496	N3	C1	H6	113.251
N3	C1	H7	113.251	N3	C5	C4	102.171
N3	C5	H9	124.496	C4	C5	H9	133.333
C5	C4	H8	133.333	H6	C1	H7	109.296

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

using model chemistry: mPW1PW91/6-31G

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	-0.392
3	N	-0.392
4	C	-0.017
5	C	-0.017
6	H	0.263
7	H	0.263
8	H	0.204
9	H	0.204

<r²>	77.744
(<r²>)^1/2	8.817

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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