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	hartrees
Energy at 0K	-222.998635
Energy at 298.15K	-223.004325
HF Energy	-222.998635
Nuclear repulsion energy	163.979648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3109	15.13
2	A₁	3358	2966	33.63
3	A₁	1806	1595	8.57
4	A₁	1530	1351	15.83
5	A₁	1421	1255	6.87
6	A₁	1344	1187	8.62
7	A₁	1077	951	1.34
8	A₁	945	834	8.98
9	A₂	1185	1046	0.00
10	A₂	902	796	0.00
11	A₂	556	491	0.00
12	B₁	3460	3056	18.58
13	B₁	1045	923	4.55
14	B₁	821	725	5.05
15	B₁	302	267	35.75
16	B₂	3502	3093	1.01
17	B₂	1869	1651	1.72
18	B₂	1398	1234	3.23
19	B₂	1273	1125	8.08
20	B₂	1101	972	11.07
21	B₂	959	847	66.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.246
N2	0.000	0.999	0.281
N3	0.000	-0.999	0.281
C4	0.000	0.734	-0.970
C5	0.000	-0.734	-0.970
H6	-0.914	0.000	1.873
H7	0.914	0.000	1.873
H8	0.000	1.493	-1.761
H9	0.000	-1.493	-1.761

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3887	1.3887	2.3335	2.3335	1.1084	1.1084	3.3573	3.3573
N2	1.3887		1.9987	1.2787	2.1374	2.0898	2.0898	2.1015	3.2228
N3	1.3887	1.9987		2.1374	1.2787	2.0898	2.0898	3.2228	2.1015
C4	2.3335	1.2787	2.1374		1.4676	3.0748	3.0748	1.0972	2.3638
C5	2.3335	2.1374	1.2787	1.4676		3.0748	3.0748	2.3638	1.0972
H6	1.1084	2.0898	2.0898	3.0748	3.0748		1.8271	4.0342	4.0342
H7	1.1084	2.0898	2.0898	3.0748	3.0748	1.8271		4.0342	4.0342
H8	3.3573	2.1015	3.2228	1.0972	2.3638	4.0342	4.0342		2.9869
H9	3.3573	3.2228	2.1015	2.3638	1.0972	4.0342	4.0342	2.9869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.990	C1	N3	C5	121.990
N2	C1	N3	92.049	N2	C1	H6	113.152
N2	C1	H7	113.152	N2	C4	C5	101.986
N2	C4	H8	124.201	N3	C1	H6	113.152
N3	C1	H7	113.152	N3	C5	C4	101.986
N3	C5	H9	124.201	C4	C5	H9	133.813
C5	C4	H8	133.813	H6	C1	H7	111.022

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.020
2	N	-0.246
3	N	-0.246
4	C	0.001
5	C	0.001
6	H	0.148
7	H	0.148
8	H	0.107
9	H	0.107

<r²>	77.988
(<r²>)^1/2	8.831

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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