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	hartrees
Energy at 0K	-225.925309
Energy at 298.15K	-225.931239
HF Energy	-225.925309
Nuclear repulsion energy	166.372935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3136	17.38
2	A₁	2975	2975	0.65
3	A₁	1644	1644	19.72
4	A₁	1363	1363	0.01
5	A₁	1323	1323	36.63
6	A₁	1226	1226	5.94
7	A₁	1009	1009	1.12
8	A₁	899	899	10.26
9	A₂	1097	1097	0.00
10	A₂	886	886	0.00
11	A₂	530	530	0.00
12	B₁	3004	3004	2.66
13	B₁	958	958	19.94
14	B₁	796	796	5.55
15	B₁	364	364	37.29
16	B₂	3121	3121	5.65
17	B₂	1710	1710	1.35
18	B₂	1331	1331	35.86
19	B₂	1192	1192	1.55
20	B₂	1050	1050	29.45
21	B₂	905	905	73.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.727	-0.950
C5	0.000	-0.727	-0.950
H6	-0.895	0.000	1.846
H7	0.895	0.000	1.846
H8	0.000	1.482	-1.736
H9	0.000	-1.482	-1.736

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3554	1.3554	2.2715	2.2715	1.1024	1.1024	3.2904	3.2904
N2	1.3554		1.9934	1.2625	2.1196	2.0580	2.0580	2.0766	3.1969
N3	1.3554	1.9934		2.1196	1.2625	2.0580	2.0580	3.1969	2.0766
C4	2.2715	1.2625	2.1196		1.4542	3.0242	3.0242	1.0895	2.3446
C5	2.2715	2.1196	1.2625	1.4542		3.0242	3.0242	2.3446	1.0895
H6	1.1024	2.0580	2.0580	3.0242	3.0242		1.7899	3.9780	3.9780
H7	1.1024	2.0580	2.0580	3.0242	3.0242	1.7899		3.9780	3.9780
H8	3.2904	2.0766	3.1969	1.0895	2.3446	3.9780	3.9780		2.9638
H9	3.2904	3.1969	2.0766	2.3446	1.0895	3.9780	3.9780	2.9638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.337	C1	N3	C5	120.337
N2	C1	N3	94.669	N2	C1	H6	113.314
N2	C1	H7	113.314	N2	C4	C5	102.329
N2	C4	H8	123.824	N3	C1	H6	113.314
N3	C1	H7	113.314	N3	C5	C4	102.329
N3	C5	H9	123.824	C4	C5	H9	133.847
C5	C4	H8	133.847	H6	C1	H7	108.539

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.726
2	N	-0.978
3	N	-0.978
4	C	0.319
5	C	0.319
6	H	0.138
7	H	0.138
8	H	0.158
9	H	0.158

<r²>	77.826
(<r²>)^1/2	8.822

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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