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	hartrees
Energy at 0K	-225.924932
Energy at 298.15K	-225.930871
HF Energy	-225.924932
Nuclear repulsion energy	166.400572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3111	19.61
2	A₁	2976	2955	0.16
3	A₁	1649	1638	18.45
4	A₁	1362	1352	0.05
5	A₁	1321	1312	32.91
6	A₁	1227	1219	6.78
7	A₁	1011	1004	2.21
8	A₁	897	891	12.87
9	A₂	1095	1087	0.00
10	A₂	892	885	0.00
11	A₂	534	531	0.00
12	B₁	3005	2984	1.59
13	B₁	958	951	19.46
14	B₁	797	791	4.94
15	B₁	365	362	36.90
16	B₂	3118	3096	9.10
17	B₂	1713	1701	0.73
18	B₂	1330	1320	34.47
19	B₂	1188	1180	1.05
20	B₂	1049	1042	26.04
21	B₂	908	901	80.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.728	-0.949
C5	0.000	-0.728	-0.949
H6	-0.895	0.000	1.845
H7	0.895	0.000	1.845
H8	0.000	1.483	-1.735
H9	0.000	-1.483	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3552	1.3552	2.2707	2.2707	1.1023	1.1023	3.2896	3.2896
N2	1.3552		1.9933	1.2616	2.1196	2.0576	2.0576	2.0758	3.1971
N3	1.3552	1.9933		2.1196	1.2616	2.0576	2.0576	3.1971	2.0758
C4	2.2707	1.2616	2.1196		1.4554	3.0233	3.0233	1.0897	2.3462
C5	2.2707	2.1196	1.2616	1.4554		3.0233	3.0233	2.3462	1.0897
H6	1.1023	2.0576	2.0576	3.0233	3.0233		1.7897	3.9771	3.9771
H7	1.1023	2.0576	2.0576	3.0233	3.0233	1.7897		3.9771	3.9771
H8	3.2896	2.0758	3.1971	1.0897	2.3462	3.9771	3.9771		2.9662
H9	3.2896	3.1971	2.0758	2.3462	1.0897	3.9771	3.9771	2.9662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.347	C1	N3	C5	120.347
N2	C1	N3	94.688	N2	C1	H6	113.309
N2	C1	H7	113.309	N2	C4	C5	102.308
N2	C4	H8	123.807	N3	C1	H6	113.309
N3	C1	H7	113.309	N3	C5	C4	102.308
N3	C5	H9	123.807	C4	C5	H9	133.885
C5	C4	H8	133.885	H6	C1	H7	108.539

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

using model chemistry: PBEPBEultrafine/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	-0.022
2	N	-0.121
3	N	-0.121
4	C	-0.111
5	C	-0.111
6	H	0.125
7	H	0.125
8	H	0.117
9	H	0.117

<r²>	77.487
(<r²>)^1/2	8.803

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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