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	hartrees
Energy at 0K	-226.081161
Energy at 298.15K	-226.087203
HF Energy	-226.081161
Nuclear repulsion energy	167.233164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3102	14.95
2	A₁	3080	2941	0.02
3	A₁	1743	1664	19.27
4	A₁	1419	1355	0.15
5	A₁	1387	1324	26.67
6	A₁	1268	1210	5.39
7	A₁	1050	1002	1.69
8	A₁	942	899	13.04
9	A₂	1148	1096	0.00
10	A₂	943	900	0.00
11	A₂	556	530	0.00
12	B₁	3122	2980	0.35
13	B₁	1010	964	17.90
14	B₁	837	799	2.78
15	B₁	375	358	37.53
16	B₂	3233	3087	7.94
17	B₂	1813	1731	0.00
18	B₂	1400	1337	31.55
19	B₂	1245	1189	0.83
20	B₂	1092	1043	27.49
21	B₂	936	893	78.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.891	0.000	1.831
H7	0.891	0.000	1.831
H8	0.000	1.469	-1.728
H9	0.000	-1.469	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3524	1.3524	2.2556	2.2556	1.0948	1.0948	3.2706	3.2706
N2	1.3524		1.9927	1.2508	2.1109	2.0473	2.0473	2.0625	3.1794
N3	1.3524	1.9927		2.1109	1.2508	2.0473	2.0473	3.1794	2.0625
C4	2.2556	1.2508	2.1109		1.4510	3.0006	3.0006	1.0823	2.3312
C5	2.2556	2.1109	1.2508	1.4510		3.0006	3.0006	2.3312	1.0823
H6	1.0948	2.0473	2.0473	3.0006	3.0006		1.7820	3.9514	3.9514
H7	1.0948	2.0473	2.0473	3.0006	3.0006	1.7820		3.9514	3.9514
H8	3.2706	2.0625	3.1794	1.0823	2.3312	3.9514	3.9514		2.9382
H9	3.2706	3.1794	2.0625	2.3312	1.0823	3.9514	3.9514	2.9382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.043	C1	N3	C5	120.043
N2	C1	N3	94.902	N2	C1	H6	113.137
N2	C1	H7	113.137	N2	C4	C5	102.506
N2	C4	H8	124.095	N3	C1	H6	113.137
N3	C1	H7	113.137	N3	C5	C4	102.506
N3	C5	H9	124.095	C4	C5	H9	133.399
C5	C4	H8	133.399	H6	C1	H7	108.950

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.172
2	N	-0.156
3	N	-0.156
4	C	-0.106
5	C	-0.106
6	H	0.191
7	H	0.191
8	H	0.158
9	H	0.158

<r²>	76.390
(<r²>)^1/2	8.740

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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