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	hartrees
Energy at 0K	-226.113834
Energy at 298.15K	-226.119874
HF Energy	-226.113834
Nuclear repulsion energy	167.258777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3092	16.33
2	A₁	3055	2937	0.07
3	A₁	1710	1644	19.95
4	A₁	1407	1353	0.05
5	A₁	1377	1324	31.97
6	A₁	1256	1207	5.50
7	A₁	1039	999	1.78
8	A₁	936	900	12.61
9	A₂	1140	1096	0.00
10	A₂	934	898	0.00
11	A₂	552	531	0.00
12	B₁	3089	2970	1.00
13	B₁	1000	962	21.29
14	B₁	831	799	4.78
15	B₁	377	363	37.72
16	B₂	3200	3077	6.76
17	B₂	1781	1713	0.30
18	B₂	1386	1333	34.56
19	B₂	1237	1189	1.04
20	B₂	1080	1039	32.51
21	B₂	935	899	76.95

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	-0.890	0.000	1.831
H7	0.890	0.000	1.831
H8	0.000	1.468	-1.727
H9	0.000	-1.468	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3526	1.3526	2.2555	2.2555	1.0941	1.0941	3.2700	3.2700
N2	1.3526		1.9927	1.2510	2.1103	2.0471	2.0471	2.0618	3.1784
N3	1.3526	1.9927		2.1103	1.2510	2.0471	2.0471	3.1784	2.0618
C4	2.2555	1.2510	2.1103		1.4493	3.0004	3.0004	1.0819	2.3294
C5	2.2555	2.1103	1.2510	1.4493		3.0004	3.0004	2.3294	1.0819
H6	1.0941	2.0471	2.0471	3.0004	3.0004		1.7800	3.9507	3.9507
H7	1.0941	2.0471	2.0471	3.0004	3.0004	1.7800		3.9507	3.9507
H8	3.2700	2.0618	3.1784	1.0819	2.3294	3.9507	3.9507		2.9363
H9	3.2700	3.1784	2.0618	2.3294	1.0819	3.9507	3.9507	2.9363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.011	C1	N3	C5	120.011
N2	C1	N3	94.893	N2	C1	H6	113.162
N2	C1	H7	113.162	N2	C4	C5	102.543
N2	C4	H8	124.047	N3	C1	H6	113.162
N3	C1	H7	113.162	N3	C5	C4	102.543
N3	C5	H9	124.047	C4	C5	H9	133.410
C5	C4	H8	133.410	H6	C1	H7	108.873

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

using model chemistry: B3PW91/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	0.023
2	N	-0.160
3	N	-0.160
4	C	-0.093
5	C	-0.093
6	H	0.119
7	H	0.119
8	H	0.123
9	H	0.123

<r²>	76.695
(<r²>)^1/2	8.758

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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