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	hartrees
Energy at 0K	-225.956327
Energy at 298.15K	-225.962370
HF Energy	-225.956327
Nuclear repulsion energy	167.389951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3230	14.11
2	A₁	3064	3064	0.38
3	A₁	1719	1719	20.62
4	A₁	1415	1415	0.19
5	A₁	1379	1379	36.00
6	A₁	1260	1260	4.70
7	A₁	1045	1045	0.99
8	A₁	941	941	10.58
9	A₂	1144	1144	0.00
10	A₂	936	936	0.00
11	A₂	552	552	0.00
12	B₁	3099	3099	1.91
13	B₁	1002	1002	22.12
14	B₁	833	833	4.80
15	B₁	376	376	37.70
16	B₂	3215	3215	4.05
17	B₂	1793	1793	0.43
18	B₂	1396	1396	35.42
19	B₂	1242	1242	1.24
20	B₂	1086	1086	34.41
21	B₂	936	936	70.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.829
H7	0.890	0.000	1.829
H8	0.000	1.466	-1.727
H9	0.000	-1.466	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3516	1.3516	2.2527	2.2527	1.0940	1.0940	3.2674	3.2674
N2	1.3516		1.9925	1.2501	2.1085	2.0458	2.0458	2.0610	3.1762
N3	1.3516	1.9925		2.1085	1.2501	2.0458	2.0458	3.1762	2.0610
C4	2.2527	1.2501	2.1085		1.4471	2.9975	2.9975	1.0816	2.3264
C5	2.2527	2.1085	1.2501	1.4471		2.9975	2.9975	2.3264	1.0816
H6	1.0940	2.0458	2.0458	2.9975	2.9975		1.7802	3.9480	3.9480
H7	1.0940	2.0458	2.0458	2.9975	2.9975	1.7802		3.9480	3.9480
H8	3.2674	2.0610	3.1762	1.0816	2.3264	3.9480	3.9480		2.9314
H9	3.2674	3.1762	2.0610	2.3264	1.0816	3.9480	3.9480	2.9314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.915	C1	N3	C5	119.915
N2	C1	N3	94.969	N2	C1	H6	113.132
N2	C1	H7	113.132	N2	C4	C5	102.601
N2	C4	H8	124.073	N3	C1	H6	113.132
N3	C1	H7	113.132	N3	C5	C4	102.601
N3	C5	H9	124.073	C4	C5	H9	133.327
C5	C4	H8	133.327	H6	C1	H7	108.912

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

using model chemistry: HSEh1PBE/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	0.743
2	N	-1.019
3	N	-1.019
4	C	0.343
5	C	0.343
6	H	0.142
7	H	0.142
8	H	0.163
9	H	0.163

<r²>	76.881
(<r²>)^1/2	8.768

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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