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	hartrees
Energy at 0K	-224.805825
Energy at 298.15K	-224.812064
HF Energy	-224.805825
Nuclear repulsion energy	168.251069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3066	16.57
2	A₁	3212	2919	4.67
3	A₁	1878	1707	36.09
4	A₁	1563	1420	2.03
5	A₁	1515	1377	23.67
6	A₁	1315	1195	1.04
7	A₁	1102	1001	1.98
8	A₁	1018	925	13.63
9	A₂	1267	1151	0.00
10	A₂	1047	951	0.00
11	A₂	591	537	0.00
12	B₁	3250	2953	0.81
13	B₁	1130	1027	27.78
14	B₁	924	839	5.09
15	B₁	399	363	37.79
16	B₂	3359	3052	5.87
17	B₂	1946	1768	0.01
18	B₂	1538	1397	40.92
19	B₂	1370	1245	3.30
20	B₂	1161	1055	50.56
21	B₂	999	908	63.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.191
N2	0.000	0.997	0.272
N3	0.000	-0.997	0.272
C4	0.000	0.726	-0.929
C5	0.000	-0.726	-0.929
H6	-0.886	0.000	1.811
H7	0.886	0.000	1.811
H8	0.000	1.452	-1.717
H9	0.000	-1.452	-1.717

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3552	1.3552	2.2402	2.2402	1.0821	1.0821	3.2497	3.2497
N2	1.3552		1.9933	1.2310	2.1002	2.0364	2.0364	2.0405	3.1547
N3	1.3552	1.9933		2.1002	1.2310	2.0364	2.0364	3.1547	2.0405
C4	2.2402	1.2310	2.1002		1.4525	2.9698	2.9698	1.0714	2.3164
C5	2.2402	2.1002	1.2310	1.4525		2.9698	2.9698	2.3164	1.0714
H6	1.0821	2.0364	2.0364	2.9698	2.9698		1.7727	3.9167	3.9167
H7	1.0821	2.0364	2.0364	2.9698	2.9698	1.7727		3.9167	3.9167
H8	3.2497	2.0405	3.1547	1.0714	2.3164	3.9167	3.9167		2.9040
H9	3.2497	3.1547	2.0405	2.3164	1.0714	3.9167	3.9167	2.9040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.965	C1	N3	C5	119.965
N2	C1	N3	94.691	N2	C1	H6	112.871
N2	C1	H7	112.871	N2	C4	C5	102.690
N2	C4	H8	124.666	N3	C1	H6	112.871
N3	C1	H7	112.871	N3	C5	C4	102.690
N3	C5	H9	124.666	C4	C5	H9	132.644
C5	C4	H8	132.644	H6	C1	H7	109.997

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

using model chemistry: HF/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	0.788
2	N	-1.135
3	N	-1.135
4	C	0.421
5	C	0.421
6	H	0.144
7	H	0.144
8	H	0.176
9	H	0.176

<r²>	76.351
(<r²>)^1/2	8.738

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

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

States and conformations

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