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	hartrees
Energy at 0K	-224.937426
Energy at 298.15K	-224.943384
HF Energy	-224.937426
Nuclear repulsion energy	167.277409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3096	11.49
2	A₁	2975	2939	4.59
3	A₁	1686	1665	15.10
4	A₁	1376	1359	0.00
5	A₁	1289	1273	51.46
6	A₁	1239	1224	8.59
7	A₁	1028	1016	2.15
8	A₁	911	900	13.89
9	A₂	1079	1066	0.00
10	A₂	896	885	0.00
11	A₂	544	537	0.00
12	B₁	3009	2972	5.69
13	B₁	944	932	19.82
14	B₁	798	788	5.44
15	B₁	377	372	42.99
16	B₂	3120	3081	3.52
17	B₂	1756	1734	0.73
18	B₂	1344	1328	37.92
19	B₂	1172	1157	0.05
20	B₂	1048	1035	22.81
21	B₂	915	904	88.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.188
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.722	-0.942
C5	0.000	-0.722	-0.942
H6	-0.894	0.000	1.838
H7	0.894	0.000	1.838
H8	0.000	1.475	-1.733
H9	0.000	-1.475	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3452	1.3452	2.2485	2.2485	1.1054	1.1054	3.2721	3.2721
N2	1.3452		1.9909	1.2550	2.1091	2.0511	2.0511	2.0722	3.1888
N3	1.3452	1.9909		2.1091	1.2550	2.0511	2.0511	3.1888	2.0722
C4	2.2485	1.2550	2.1091		1.4432	3.0075	3.0075	1.0927	2.3351
C5	2.2485	2.1091	1.2550	1.4432		3.0075	3.0075	2.3351	1.0927
H6	1.1054	2.0511	2.0511	3.0075	3.0075		1.7884	3.9653	3.9653
H7	1.1054	2.0511	2.0511	3.0075	3.0075	1.7884		3.9653	3.9653
H8	3.2721	2.0722	3.1888	1.0927	2.3351	3.9653	3.9653		2.9508
H9	3.2721	3.1888	2.0722	2.3351	1.0927	3.9653	3.9653	2.9508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.665	C1	N3	C5	119.665
N2	C1	N3	95.465	N2	C1	H6	113.289
N2	C1	H7	113.289	N2	C4	C5	102.603
N2	C4	H8	123.779	N3	C1	H6	113.289
N3	C1	H7	113.289	N3	C5	C4	102.603
N3	C5	H9	123.779	C4	C5	H9	133.618
C5	C4	H8	133.618	H6	C1	H7	107.993

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

using model chemistry: LSDA/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	-0.089
2	N	-0.255
3	N	-0.255
4	C	-0.053
5	C	-0.053
6	H	0.209
7	H	0.209
8	H	0.144
9	H	0.144

<r²>	76.753
(<r²>)^1/2	8.761

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

using model chemistry: LSDA/6-311G**

States and conformations

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