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	hartrees
Energy at 0K	-225.951945
Energy at 298.15K	-225.957968
HF Energy	-225.702867
Nuclear repulsion energy	166.706542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3243	14.44
2	A₁	3085	3085	0.00
3	A₁	1694	1694	20.31
4	A₁	1427	1427	9.04
5	A₁	1396	1396	14.52
6	A₁	1259	1259	6.11
7	A₁	1037	1037	2.27
8	A₁	932	932	13.77
9	A₂	1152	1152	0.00
10	A₂	917	917	0.00
11	A₂	546	546	0.00
12	B₁	3125	3125	0.04
13	B₁	1019	1019	21.27
14	B₁	831	831	6.16
15	B₁	365	365	37.18
16	B₂	3229	3229	6.74
17	B₂	1758	1758	0.26
18	B₂	1390	1390	36.90
19	B₂	1247	1247	1.70
20	B₂	1087	1087	33.95
21	B₂	940	940	71.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.728	-0.947
C5	0.000	-0.728	-0.947
H6	-0.894	0.000	1.831
H7	0.894	0.000	1.831
H8	0.000	1.474	-1.729
H9	0.000	-1.474	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3572	1.3572	2.2689	2.2689	1.0928	1.0928	3.2811	3.2811
N2	1.3572		1.9938	1.2571	2.1172	2.0481	2.0481	2.0661	3.1855
N3	1.3572	1.9938		2.1172	1.2571	2.0481	2.0481	3.1855	2.0661
C4	2.2689	1.2571	2.1172		1.4558	3.0075	3.0075	1.0812	2.3370
C5	2.2689	2.1172	1.2571	1.4558		3.0075	3.0075	2.3370	1.0812
H6	1.0928	2.0481	2.0481	3.0075	3.0075		1.7875	3.9556	3.9556
H7	1.0928	2.0481	2.0481	3.0075	3.0075	1.7875		3.9556	3.9556
H8	3.2811	2.0661	3.1855	1.0812	2.3370	3.9556	3.9556		2.9486
H9	3.2811	3.1855	2.0661	2.3370	1.0812	3.9556	3.9556	2.9486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.380	C1	N3	C5	120.380
N2	C1	N3	94.528	N2	C1	H6	112.986
N2	C1	H7	112.986	N2	C4	C5	102.356
N2	C4	H8	123.990	N3	C1	H6	112.986
N3	C1	H7	112.986	N3	C5	C4	102.356
N3	C5	H9	123.990	C4	C5	H9	133.655
C5	C4	H8	133.655	H6	C1	H7	109.739

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

using model chemistry: B2PLYP/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	0.074
2	N	-0.314
3	N	-0.314
4	C	0.003
5	C	0.003
6	H	0.156
7	H	0.156
8	H	0.118
9	H	0.118

<r²>	77.173
(<r²>)^1/2	8.785

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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