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	hartrees
Energy at 0K	-225.906010
Energy at 298.15K	-225.912047
HF Energy	-225.906010
Nuclear repulsion energy	167.247054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3106	20.06
2	A₁	3087	2959	0.02
3	A₁	1737	1664	18.69
4	A₁	1428	1368	0.95
5	A₁	1396	1338	31.07
6	A₁	1271	1218	6.90
7	A₁	1050	1006	1.64
8	A₁	942	903	13.73
9	A₂	1156	1108	0.00
10	A₂	925	887	0.00
11	A₂	554	531	0.00
12	B₁	3126	2996	0.04
13	B₁	1012	970	20.57
14	B₁	831	796	6.66
15	B₁	377	361	39.20
16	B₂	3225	3091	9.26
17	B₂	1808	1733	0.58
18	B₂	1409	1350	39.65
19	B₂	1243	1192	1.06
20	B₂	1093	1047	30.97
21	B₂	939	900	78.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.194
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.892	0.000	1.829
H7	0.892	0.000	1.829
H8	0.000	1.474	-1.725
H9	0.000	-1.474	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3519	1.3519	2.2550	2.2550	1.0948	1.0948	3.2700	3.2700
N2	1.3519		1.9926	1.2512	2.1106	2.0462	2.0462	2.0612	3.1815
N3	1.3519	1.9926		2.1106	1.2512	2.0462	2.0462	3.1815	2.0612
C4	2.2550	1.2512	2.1106		1.4500	2.9993	2.9993	1.0840	2.3343
C5	2.2550	2.1106	1.2512	1.4500		2.9993	2.9993	2.3343	1.0840
H6	1.0948	2.0462	2.0462	2.9993	2.9993		1.7834	3.9496	3.9496
H7	1.0948	2.0462	2.0462	2.9993	2.9993	1.7834		3.9496	3.9496
H8	3.2700	2.0612	3.1815	1.0840	2.3343	3.9496	3.9496		2.9477
H9	3.2700	3.1815	2.0612	2.3343	1.0840	3.9496	3.9496	2.9477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.006	C1	N3	C5	120.006
N2	C1	N3	94.943	N2	C1	H6	113.089
N2	C1	H7	113.089	N2	C4	C5	102.523
N2	C4	H8	123.781	N3	C1	H6	113.089
N3	C1	H7	113.089	N3	C5	C4	102.523
N3	C5	H9	123.781	C4	C5	H9	133.697
C5	C4	H8	133.697	H6	C1	H7	109.077

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

using model chemistry: PBE1PBE/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	-0.233
2	N	-0.271
3	N	-0.271
4	C	-0.110
5	C	-0.110
6	H	0.273
7	H	0.273
8	H	0.225
9	H	0.225

<r²>	76.686
(<r²>)^1/2	8.757

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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