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	hartrees
Energy at 0K	-39.061102
Energy at 298.15K	-39.067050
HF Energy	-39.061102
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3256	25.84
2	A₁	3108	3108	4.88
3	A₁	1744	1744	22.97
4	A₁	1438	1438	0.07
5	A₁	1398	1398	29.53
6	A₁	1271	1271	3.43
7	A₁	1048	1048	0.09
8	A₁	924	924	19.37
9	A₂	1164	1164	0.00
10	A₂	924	924	0.00
11	A₂	538	538	0.00
12	B₁	3156	3156	2.70
13	B₁	1010	1010	23.21
14	B₁	837	837	9.73
15	B₁	328	328	40.15
16	B₂	3237	3237	10.21
17	B₂	1807	1807	0.76
18	B₂	1416	1416	43.54
19	B₂	1252	1252	4.03
20	B₂	1096	1096	40.69
21	B₂	910	910	71.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.213
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.738	-0.955
C5	0.000	-0.738	-0.955
H6	-0.901	0.000	1.845
H7	0.901	0.000	1.845
H8	0.000	1.497	-1.738
H9	0.000	-1.497	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3639	1.3639	2.2904	2.2904	1.1006	1.1006	3.3091	3.3091
N2	1.3639		1.9951	1.2649	2.1322	2.0609	2.0609	2.0819	3.2105
N3	1.3639	1.9951		2.1322	1.2649	2.0609	2.0609	3.2105	2.0819
C4	2.2904	1.2649	2.1322		1.4767	3.0328	3.0328	1.0902	2.3685
C5	2.2904	2.1322	1.2649	1.4767		3.0328	3.0328	2.3685	1.0902
H6	1.1006	2.0609	2.0609	3.0328	3.0328		1.8021	3.9865	3.9865
H7	1.1006	2.0609	2.0609	3.0328	3.0328	1.8021		3.9865	3.9865
H8	3.3091	2.0819	3.2105	1.0902	2.3685	3.9865	3.9865		2.9939
H9	3.3091	3.2105	2.0819	2.3685	1.0902	3.9865	3.9865	2.9939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.171	C1	N3	C5	121.171
N2	C1	N3	94.009	N2	C1	H6	113.055
N2	C1	H7	113.055	N2	C4	C5	101.825
N2	C4	H8	124.081	N3	C1	H6	113.055
N3	C1	H7	113.055	N3	C5	C4	101.825
N3	C5	H9	124.081	C4	C5	H9	134.094
C5	C4	H8	134.094	H6	C1	H7	109.905

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

using model chemistry: wB97X-D/CEP-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	-0.715
2	N	0.322
3	N	0.322
4	C	-0.486
5	C	-0.486
6	H	0.239
7	H	0.239
8	H	0.282
9	H	0.282

<r²>	64.700
(<r²>)^1/2	8.044

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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