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	hartrees
Energy at 0K	-226.212881
Energy at 298.15K	-226.218889
HF Energy	-226.212881
Nuclear repulsion energy	166.899753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3206	17.81
2	A₁	3048	3048	0.04
3	A₁	1684	1684	22.89
4	A₁	1410	1410	2.65
5	A₁	1388	1388	27.36
6	A₁	1248	1248	4.31
7	A₁	1031	1031	1.12
8	A₁	925	925	10.66
9	A₂	1143	1143	0.00
10	A₂	924	924	0.00
11	A₂	542	542	0.00
12	B₁	3081	3081	0.85
13	B₁	1005	1005	22.59
14	B₁	827	827	4.86
15	B₁	367	367	36.40
16	B₂	3191	3191	6.40
17	B₂	1752	1752	0.88
18	B₂	1377	1377	34.38
19	B₂	1243	1243	2.01
20	B₂	1079	1079	35.81
21	B₂	924	924	69.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.726	-0.945
C5	0.000	-0.726	-0.945
H6	-0.892	0.000	1.833
H7	0.892	0.000	1.833
H8	0.000	1.473	-1.727
H9	0.000	-1.473	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3560	1.3560	2.2645	2.2645	1.0936	1.0936	3.2767	3.2767
N2	1.3560		1.9935	1.2553	2.1140	2.0489	2.0489	2.0633	3.1828
N3	1.3560	1.9935		2.1140	1.2553	2.0489	2.0489	3.1828	2.0633
C4	2.2645	1.2553	2.1140		1.4512	3.0063	3.0063	1.0817	2.3336
C5	2.2645	2.1140	1.2553	1.4512		3.0063	3.0063	2.3336	1.0817
H6	1.0936	2.0489	2.0489	3.0063	3.0063		1.7842	3.9542	3.9542
H7	1.0936	2.0489	2.0489	3.0063	3.0063	1.7842		3.9542	3.9542
H8	3.2767	2.0633	3.1828	1.0817	2.3336	3.9542	3.9542		2.9462
H9	3.2767	3.1828	2.0633	2.3336	1.0817	3.9542	3.9542	2.9462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.215	C1	N3	C5	120.215
N2	C1	N3	94.625	N2	C1	H6	113.090
N2	C1	H7	113.090	N2	C4	C5	102.473
N2	C4	H8	123.815	N3	C1	H6	113.090
N3	C1	H7	113.090	N3	C5	C4	102.473
N3	C5	H9	123.815	C4	C5	H9	133.712
C5	C4	H8	133.712	H6	C1	H7	109.321

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.863
2	N	-1.054
3	N	-1.054
4	C	0.405
5	C	0.405
6	H	0.100
7	H	0.100
8	H	0.118
9	H	0.118

<r²>	77.241
(<r²>)^1/2	8.789

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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