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	hartrees
Energy at 0K	-225.842784
Energy at 298.15K	-225.848691
HF Energy	-225.842784
Nuclear repulsion energy	165.969745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3115	19.93
2	A₁	2999	2956	0.01
3	A₁	1679	1655	17.63
4	A₁	1384	1364	4.14
5	A₁	1355	1336	20.34
6	A₁	1244	1226	7.41
7	A₁	1018	1003	2.37
8	A₁	898	886	12.54
9	A₂	1111	1095	0.00
10	A₂	878	865	0.00
11	A₂	530	523	0.00
12	B₁	3034	2991	0.08
13	B₁	974	960	13.87
14	B₁	793	781	4.60
15	B₁	362	356	39.80
16	B₂	3145	3100	15.07
17	B₂	1740	1715	0.37
18	B₂	1350	1330	32.11
19	B₂	1204	1186	1.36
20	B₂	1064	1049	25.16
21	B₂	900	887	79.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.730	-0.953
C5	0.000	-0.730	-0.953
H6	-0.899	0.000	1.850
H7	0.899	0.000	1.850
H8	0.000	1.491	-1.739
H9	0.000	-1.491	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3574	1.3574	2.2789	2.2789	1.1059	1.1059	3.3004	3.3004
N2	1.3574		1.9938	1.2661	2.1243	2.0621	2.0621	2.0826	3.2064
N3	1.3574	1.9938		2.1243	1.2661	2.0621	2.0621	3.2064	2.0826
C4	2.2789	1.2661	2.1243		1.4592	3.0327	3.0327	1.0938	2.3551
C5	2.2789	2.1243	1.2661	1.4592		3.0327	3.0327	2.3551	1.0938
H6	1.1059	2.0621	2.0621	3.0327	3.0327		1.7979	3.9885	3.9885
H7	1.1059	2.0621	2.0621	3.0327	3.0327	1.7979		3.9885	3.9885
H8	3.3004	2.0826	3.2064	1.0938	2.3551	3.9885	3.9885		2.9812
H9	3.3004	3.2064	2.0826	2.3551	1.0938	3.9885	3.9885	2.9812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.557	C1	N3	C5	120.557
N2	C1	N3	94.512	N2	C1	H6	113.284
N2	C1	H7	113.284	N2	C4	C5	102.187
N2	C4	H8	123.727	N3	C1	H6	113.284
N3	C1	H7	113.284	N3	C5	C4	102.187
N3	C5	H9	123.727	C4	C5	H9	134.086
C5	C4	H8	134.086	H6	C1	H7	108.761

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

using model chemistry: PBEPBE/6-31G*

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	-0.094
2	N	-0.328
3	N	-0.328
4	C	-0.008
5	C	-0.008
6	H	0.224
7	H	0.224
8	H	0.159
9	H	0.159

<r²>	77.483
(<r²>)^1/2	8.802

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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