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	hartrees
Energy at 0K	-226.129211
Energy at 298.15K	-226.135214
HF Energy	-226.129211
Nuclear repulsion energy	166.359311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3116	15.36
2	A₁	3048	2956	0.03
3	A₁	1716	1664	18.04
4	A₁	1405	1363	0.03
5	A₁	1360	1319	25.90
6	A₁	1259	1221	5.77
7	A₁	1032	1001	2.33
8	A₁	925	897	13.64
9	A₂	1131	1097	0.00
10	A₂	920	893	0.00
11	A₂	546	530	0.00
12	B₁	3085	2993	0.05
13	B₁	994	964	17.42
14	B₁	821	796	3.78
15	B₁	366	355	34.70
16	B₂	3196	3100	8.91
17	B₂	1781	1728	0.25
18	B₂	1384	1343	40.73
19	B₂	1224	1188	0.72
20	B₂	1078	1046	25.84
21	B₂	931	903	76.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.729	-0.948
C5	0.000	-0.729	-0.948
H6	-0.897	0.000	1.845
H7	0.897	0.000	1.845
H8	0.000	1.485	-1.737
H9	0.000	-1.485	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3572	1.3572	2.2715	2.2715	1.1030	1.1030	3.2931	3.2931
N2	1.3572		1.9938	1.2590	2.1196	2.0595	2.0595	2.0765	3.1987
N3	1.3572	1.9938		2.1196	1.2590	2.0595	2.0595	3.1987	2.0765
C4	2.2715	1.2590	2.1196		1.4584	3.0230	3.0230	1.0917	2.3499
C5	2.2715	2.1196	1.2590	1.4584		3.0230	3.0230	2.3499	1.0917
H6	1.1030	2.0595	2.0595	3.0230	3.0230		1.7937	3.9795	3.9795
H7	1.1030	2.0595	2.0595	3.0230	3.0230	1.7937		3.9795	3.9795
H8	3.2931	2.0765	3.1987	1.0917	2.3499	3.9795	3.9795		2.9691
H9	3.2931	3.1987	2.0765	2.3499	1.0917	3.9795	3.9795	2.9691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.461	C1	N3	C5	120.461
N2	C1	N3	94.528	N2	C1	H6	113.269
N2	C1	H7	113.269	N2	C4	C5	102.275
N2	C4	H8	123.946	N3	C1	H6	113.269
N3	C1	H7	113.269	N3	C5	C4	102.275
N3	C5	H9	123.946	C4	C5	H9	133.779
C5	C4	H8	133.779	H6	C1	H7	108.797

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

using model chemistry: B3LYPultrafine/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	0.182
2	N	-0.181
3	N	-0.181
4	C	0.023
5	C	0.023
6	H	0.067
7	H	0.067
8	H	0.001
9	H	0.001

<r²>	77.295
(<r²>)^1/2	8.792

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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