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	hartrees
Energy at 0K	-224.749897
Energy at 298.15K	-224.756133
HF Energy	-224.749897
Nuclear repulsion energy	168.129724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3064	17.61
2	A₁	3217	2913	7.01
3	A₁	1900	1720	36.81
4	A₁	1564	1416	0.87
5	A₁	1515	1372	17.26
6	A₁	1321	1196	1.35
7	A₁	1105	1001	2.66
8	A₁	1019	923	16.00
9	A₂	1265	1145	0.00
10	A₂	1050	951	0.00
11	A₂	593	537	0.00
12	B₁	3258	2950	2.83
13	B₁	1133	1026	24.33
14	B₁	926	838	2.22
15	B₁	400	362	38.41
16	B₂	3367	3049	10.55
17	B₂	1966	1780	0.18
18	B₂	1540	1394	40.81
19	B₂	1368	1239	2.16
20	B₂	1163	1053	42.58
21	B₂	998	904	71.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.191
N2	0.000	0.997	0.273
N3	0.000	-0.997	0.273
C4	0.000	0.727	-0.930
C5	0.000	-0.727	-0.930
H6	-0.887	0.000	1.814
H7	0.887	0.000	1.814
H8	0.000	1.455	-1.718
H9	0.000	-1.455	-1.718

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3554	1.3554	2.2419	2.2419	1.0840	1.0840	3.2526	3.2526
N2	1.3554		1.9934	1.2320	2.1016	2.0385	2.0385	2.0426	3.1578
N3	1.3554	1.9934		2.1016	1.2320	2.0385	2.0385	3.1578	2.0426
C4	2.2419	1.2320	2.1016		1.4543	2.9734	2.9734	1.0729	2.3199
C5	2.2419	2.1016	1.2320	1.4543		2.9734	2.9734	2.3199	1.0729
H6	1.0840	2.0385	2.0385	2.9734	2.9734		1.7748	3.9212	3.9212
H7	1.0840	2.0385	2.0385	2.9734	2.9734	1.7748		3.9212	3.9212
H8	3.2526	2.0426	3.1578	1.0729	2.3199	3.9212	3.9212		2.9093
H9	3.2526	3.1578	2.0426	2.3199	1.0729	3.9212	3.9212	2.9093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.027	C1	N3	C5	120.027
N2	C1	N3	94.672	N2	C1	H6	112.903
N2	C1	H7	112.903	N2	C4	C5	102.637
N2	C4	H8	124.667	N3	C1	H6	112.903
N3	C1	H7	112.903	N3	C5	C4	102.637
N3	C5	H9	124.667	C4	C5	H9	132.695
C5	C4	H8	132.695	H6	C1	H7	109.906

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

using model chemistry: HF/6-31G(2df,p)

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	-0.074
2	N	-0.207
3	N	-0.207
4	C	-0.107
5	C	-0.107
6	H	0.179
7	H	0.179
8	H	0.172
9	H	0.172

<r²>	76.031
(<r²>)^1/2	8.720

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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