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	hartrees
Energy at 0K	-225.931241
Energy at 298.15K	-225.937273
HF Energy	-225.931241
Nuclear repulsion energy	167.350619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3109	12.41
2	A₁	3075	2951	0.50
3	A₁	1727	1657	19.64
4	A₁	1417	1360	0.07
5	A₁	1378	1323	38.31
6	A₁	1263	1212	5.59
7	A₁	1048	1005	1.72
8	A₁	941	903	11.73
9	A₂	1144	1097	0.00
10	A₂	920	883	0.00
11	A₂	553	531	0.00
12	B₁	3114	2988	1.53
13	B₁	1007	966	20.52
14	B₁	833	799	5.03
15	B₁	368	353	41.58
16	B₂	3225	3095	4.75
17	B₂	1801	1729	0.58
18	B₂	1398	1342	34.71
19	B₂	1245	1195	0.46
20	B₂	1088	1044	33.99
21	B₂	935	897	72.82

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	-0.891	0.000	1.829
H7	0.891	0.000	1.829
H8	0.000	1.468	-1.727
H9	0.000	-1.468	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3515	1.3515	2.2532	2.2532	1.0945	1.0945	3.2682	3.2682
N2	1.3515		1.9925	1.2505	2.1091	2.0457	2.0457	2.0614	3.1778
N3	1.3515	1.9925		2.1091	1.2505	2.0457	2.0457	3.1778	2.0614
C4	2.2532	1.2505	2.1091		1.4477	2.9976	2.9976	1.0825	2.3284
C5	2.2532	2.1091	1.2505	1.4477		2.9976	2.9976	2.3284	1.0825
H6	1.0945	2.0457	2.0457	2.9976	2.9976		1.7827	3.9483	3.9483
H7	1.0945	2.0457	2.0457	2.9976	2.9976	1.7827		3.9483	3.9483
H8	3.2682	2.0614	3.1778	1.0825	2.3284	3.9483	3.9483		2.9355
H9	3.2682	3.1778	2.0614	2.3284	1.0825	3.9483	3.9483	2.9355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.933	C1	N3	C5	119.933
N2	C1	N3	94.972	N2	C1	H6	113.090
N2	C1	H7	113.090	N2	C4	C5	102.581
N2	C4	H8	124.006	N3	C1	H6	113.090
N3	C1	H7	113.090	N3	C5	C4	102.581
N3	C5	H9	124.006	C4	C5	H9	133.412
C5	C4	H8	133.412	H6	C1	H7	109.051

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

using model chemistry: PBE1PBE/TZVP

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	-0.306
2	N	-0.047
3	N	-0.047
4	C	-0.108
5	C	-0.108
6	H	0.187
7	H	0.187
8	H	0.120
9	H	0.120

<r²>	76.839
(<r²>)^1/2	8.766

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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