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	hartrees
Energy at 0K	-226.089947
Energy at 298.15K	-226.095870
HF Energy	-226.089947
Nuclear repulsion energy	165.838668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3113	28.76
2	A₁	2972	2964	0.78
3	A₁	1637	1633	20.46
4	A₁	1377	1373	14.42
5	A₁	1350	1347	9.12
6	A₁	1220	1217	8.16
7	A₁	998	996	4.14
8	A₁	885	883	12.15
9	A₂	1117	1114	0.00
10	A₂	877	875	0.00
11	A₂	532	531	0.00
12	B₁	2997	2989	0.19
13	B₁	984	982	16.82
14	B₁	797	795	7.76
15	B₁	365	364	36.34
16	B₂	3106	3098	16.44
17	B₂	1694	1689	1.58
18	B₂	1326	1323	36.70
19	B₂	1205	1202	2.71
20	B₂	1051	1049	28.75
21	B₂	915	913	77.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.209
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.733	-0.954
C5	0.000	-0.733	-0.954
H6	-0.896	0.000	1.852
H7	0.896	0.000	1.852
H8	0.000	1.492	-1.737
H9	0.000	-1.492	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3611	1.3611	2.2835	2.2835	1.1026	1.1026	3.3021	3.3021
N2	1.3611		1.9946	1.2642	2.1267	2.0636	2.0636	2.0792	3.2056
N3	1.3611	1.9946		2.1267	1.2642	2.0636	2.0636	3.2056	2.0792
C4	2.2835	1.2642	2.1267		1.4662	3.0346	3.0346	1.0907	2.3592
C5	2.2835	2.1267	1.2642	1.4662		3.0346	3.0346	2.3592	1.0907
H6	1.1026	2.0636	2.0636	3.0346	3.0346		1.7920	3.9881	3.9881
H7	1.1026	2.0636	2.0636	3.0346	3.0346	1.7920		3.9881	3.9881
H8	3.3021	2.0792	3.2056	1.0907	2.3592	3.9881	3.9881		2.9845
H9	3.3021	3.2056	2.0792	2.3592	1.0907	3.9881	3.9881	2.9845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.824	C1	N3	C5	120.824
N2	C1	N3	94.230	N2	C1	H6	113.364
N2	C1	H7	113.364	N2	C4	C5	102.061
N2	C4	H8	123.829	N3	C1	H6	113.364
N3	C1	H7	113.364	N3	C5	C4	102.061
N3	C5	H9	123.829	C4	C5	H9	134.110
C5	C4	H8	134.110	H6	C1	H7	108.714

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

using model chemistry: BLYP/6-311G*

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	-0.222
2	N	-0.214
3	N	-0.214
4	C	-0.113
5	C	-0.113
6	H	0.243
7	H	0.243
8	H	0.195
9	H	0.195

<r²>	77.965
(<r²>)^1/2	8.830

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

using model chemistry: BLYP/6-311G*

States and conformations

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