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	hartrees
Energy at 0K	-225.937296
Energy at 298.15K	-225.943324
HF Energy	-225.666315
Nuclear repulsion energy	166.800939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3111	13.14
2	A₁	3089	2950	0.04
3	A₁	1707	1630	21.72
4	A₁	1424	1360	6.50
5	A₁	1396	1333	13.86
6	A₁	1260	1203	4.71
7	A₁	1041	995	2.26
8	A₁	934	892	13.04
9	A₂	1155	1103	0.00
10	A₂	932	890	0.00
11	A₂	551	526	0.00
12	B₁	3131	2990	0.15
13	B₁	1020	974	17.44
14	B₁	835	797	3.13
15	B₁	369	352	36.20
16	B₂	3243	3097	7.07
17	B₂	1770	1691	0.05
18	B₂	1389	1327	30.26
19	B₂	1252	1196	1.25
20	B₂	1089	1040	29.35
21	B₂	938	896	73.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.728	-0.946
C5	0.000	-0.728	-0.946
H6	-0.892	0.000	1.833
H7	0.892	0.000	1.833
H8	0.000	1.472	-1.729
H9	0.000	-1.472	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3563	1.3563	2.2665	2.2665	1.0934	1.0934	3.2791	3.2791
N2	1.3563		1.9936	1.2560	2.1162	2.0487	2.0487	2.0658	3.1836
N3	1.3563	1.9936		2.1162	1.2560	2.0487	2.0487	3.1836	2.0658
C4	2.2665	1.2560	2.1162		1.4550	3.0074	3.0074	1.0807	2.3346
C5	2.2665	2.1162	1.2560	1.4550		3.0074	3.0074	2.3346	1.0807
H6	1.0934	2.0487	2.0487	3.0074	3.0074		1.7849	3.9560	3.9560
H7	1.0934	2.0487	2.0487	3.0074	3.0074	1.7849		3.9560	3.9560
H8	3.2791	2.0658	3.1836	1.0807	2.3346	3.9560	3.9560		2.9432
H9	3.2791	3.1836	2.0658	2.3346	1.0807	3.9560	3.9560	2.9432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.319	C1	N3	C5	120.319
N2	C1	N3	94.601	N2	C1	H6	113.067
N2	C1	H7	113.067	N2	C4	C5	102.380
N2	C4	H8	124.107	N3	C1	H6	113.067
N3	C1	H7	113.067	N3	C5	C4	102.380
N3	C5	H9	124.107	C4	C5	H9	133.513
C5	C4	H8	133.513	H6	C1	H7	109.415

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

using model chemistry: B2PLYP/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	-0.161
2	N	-0.127
3	N	-0.127
4	C	-0.113
5	C	-0.113
6	H	0.175
7	H	0.175
8	H	0.145
9	H	0.145

<r²>	76.886
(<r²>)^1/2	8.768

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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