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	hartrees
Energy at 0K	-225.942295
Energy at 298.15K	-225.948340
HF Energy	-225.942295
Nuclear repulsion energy	167.365967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3106	13.71
2	A₁	3068	2950	0.53
3	A₁	1719	1653	20.66
4	A₁	1415	1360	0.26
5	A₁	1375	1322	36.64
6	A₁	1261	1213	4.62
7	A₁	1045	1005	0.90
8	A₁	941	904	10.72
9	A₂	1141	1098	0.00
10	A₂	937	901	0.00
11	A₂	552	531	0.00
12	B₁	3105	2986	2.11
13	B₁	1000	962	22.60
14	B₁	833	801	4.66
15	B₁	376	361	37.44
16	B₂	3216	3092	3.85
17	B₂	1793	1724	0.34
18	B₂	1396	1343	35.61
19	B₂	1238	1190	1.21
20	B₂	1084	1042	33.04
21	B₂	934	898	70.96

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	1.828
H7	0.891	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		1.3516	1.3516	2.2532	2.2532	1.0939	1.0939	3.2676	3.2676
N2	1.3516		1.9925	1.2505	2.1089	2.0453	2.0453	2.0608	3.1771
N3	1.3516	1.9925		2.1089	1.2505	2.0453	2.0453	3.1771	2.0608
C4	2.2532	1.2505	2.1089		1.4473	2.9972	2.9972	1.0819	2.3276
C5	2.2532	2.1089	1.2505	1.4473		2.9972	2.9972	2.3276	1.0819
H6	1.0939	2.0453	2.0453	2.9972	2.9972		1.7818	3.9473	3.9473
H7	1.0939	2.0453	2.0453	2.9972	2.9972	1.7818		3.9473	3.9473
H8	3.2676	2.0608	3.1771	1.0819	2.3276	3.9473	3.9473		2.9344
H9	3.2676	3.1771	2.0608	2.3276	1.0819	3.9473	3.9473	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.927	C1	N3	C5	119.927
N2	C1	N3	94.965	N2	C1	H6	113.091
N2	C1	H7	113.091	N2	C4	C5	102.590
N2	C4	H8	123.996	N3	C1	H6	113.091
N3	C1	H7	113.091	N3	C5	C4	102.590
N3	C5	H9	123.996	C4	C5	H9	133.413
C5	C4	H8	133.413	H6	C1	H7	109.051

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

using model chemistry: PBE1PBE/aug-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	-0.182
2	N	-0.419
3	N	-0.419
4	C	-0.309
5	C	-0.309
6	H	0.311
7	H	0.311
8	H	0.508
9	H	0.508

<r²>	76.884
(<r²>)^1/2	8.768

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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