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	hartrees
Energy at 0K	-225.937742
Energy at 298.15K	-225.943792
HF Energy	-225.937742
Nuclear repulsion energy	167.403909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3102	15.12
2	A₁	3068	2949	0.15
3	A₁	1726	1658	19.46
4	A₁	1415	1360	0.06
5	A₁	1377	1323	33.54
6	A₁	1264	1214	5.23
7	A₁	1047	1006	1.52
8	A₁	942	905	13.01
9	A₂	1141	1097	0.00
10	A₂	940	903	0.00
11	A₂	555	533	0.00
12	B₁	3105	2984	1.29
13	B₁	1001	962	22.03
14	B₁	834	801	4.52
15	B₁	377	362	37.64
16	B₂	3213	3087	6.01
17	B₂	1799	1728	0.17
18	B₂	1397	1343	35.33
19	B₂	1238	1190	0.78
20	B₂	1085	1043	31.16
21	B₂	937	900	77.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.828
H7	0.890	0.000	1.828
H8	0.000	1.467	-1.726
H9	0.000	-1.467	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3512	1.3512	2.2521	2.2521	1.0940	1.0940	3.2669	3.2669
N2	1.3512		1.9924	1.2498	2.1086	2.0453	2.0453	2.0605	3.1769
N3	1.3512	1.9924		2.1086	1.2498	2.0453	2.0453	3.1769	2.0605
C4	2.2521	1.2498	2.1086		1.4476	2.9967	2.9967	1.0821	2.3279
C5	2.2521	2.1086	1.2498	1.4476		2.9967	2.9967	2.3279	1.0821
H6	1.0940	2.0453	2.0453	2.9967	2.9967		1.7807	3.9472	3.9472
H7	1.0940	2.0453	2.0453	2.9967	2.9967	1.7807		3.9472	3.9472
H8	3.2669	2.0605	3.1769	1.0821	2.3279	3.9472	3.9472		2.9347
H9	3.2669	3.1769	2.0605	2.3279	1.0821	3.9472	3.9472	2.9347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.914	C1	N3	C5	119.914
N2	C1	N3	94.995	N2	C1	H6	113.115
N2	C1	H7	113.115	N2	C4	C5	102.589
N2	C4	H8	124.007	N3	C1	H6	113.115
N3	C1	H7	113.115	N3	C5	C4	102.589
N3	C5	H9	124.007	C4	C5	H9	133.404
C5	C4	H8	133.404	H6	C1	H7	108.951

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.017
2	N	-0.144
3	N	-0.144
4	C	-0.116
5	C	-0.116
6	H	0.130
7	H	0.130
8	H	0.138
9	H	0.138

<r²>	76.616
(<r²>)^1/2	8.753

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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