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	hartrees
Energy at 0K	-226.167331
Energy at 298.15K	-226.173323
HF Energy	-226.167331
Nuclear repulsion energy	166.251601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3115	19.13
2	A₁	3061	2961	0.00
3	A₁	1689	1634	21.03
4	A₁	1409	1363	0.60
5	A₁	1382	1337	29.74
6	A₁	1257	1216	4.60
7	A₁	1033	999	0.47
8	A₁	921	891	11.36
9	A₂	1131	1094	0.00
10	A₂	908	878	0.00
11	A₂	536	518	0.00
12	B₁	3103	3002	0.52
13	B₁	997	965	23.13
14	B₁	821	794	5.06
15	B₁	360	348	36.45
16	B₂	3204	3099	7.21
17	B₂	1756	1699	0.82
18	B₂	1379	1334	36.98
19	B₂	1230	1189	2.02
20	B₂	1079	1043	32.46
21	B₂	916	886	69.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.728	-0.951
C5	0.000	-0.728	-0.951
H6	-0.898	0.000	1.840
H7	0.898	0.000	1.840
H8	0.000	1.483	-1.735
H9	0.000	-1.483	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3588	1.3588	2.2764	2.2764	1.0993	1.0993	3.2937	3.2937
N2	1.3588		1.9941	1.2628	2.1207	2.0555	2.0555	2.0755	3.1971
N3	1.3588	1.9941		2.1207	1.2628	2.0555	2.0555	3.1971	2.0755
C4	2.2764	1.2628	2.1207		1.4557	3.0207	3.0207	1.0885	2.3456
C5	2.2764	2.1207	1.2628	1.4557		3.0207	3.0207	2.3456	1.0885
H6	1.0993	2.0555	2.0555	3.0207	3.0207		1.7964	3.9731	3.9731
H7	1.0993	2.0555	2.0555	3.0207	3.0207	1.7964		3.9731	3.9731
H8	3.2937	2.0755	3.1971	1.0885	2.3456	3.9731	3.9731		2.9657
H9	3.2937	3.1971	2.0755	2.3456	1.0885	3.9731	3.9731	2.9657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.489	C1	N3	C5	120.489
N2	C1	N3	94.404	N2	C1	H6	113.062
N2	C1	H7	113.062	N2	C4	C5	102.309
N2	C4	H8	123.773	N3	C1	H6	113.062
N3	C1	H7	113.062	N3	C5	C4	102.309
N3	C5	H9	123.773	C4	C5	H9	133.918
C5	C4	H8	133.918	H6	C1	H7	109.581

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.887
2	N	-0.347
3	N	-0.347
4	C	0.380
5	C	0.380
6	H	-0.234
7	H	-0.234
8	H	-0.242
9	H	-0.242

<r²>	77.767
(<r²>)^1/2	8.819

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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