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	hartrees
Energy at 0K	-226.047593
Energy at 298.15K	-226.053600
HF Energy	-226.047593
Nuclear repulsion energy	166.626304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3115	13.89
2	A₁	3066	2959	0.08
3	A₁	1730	1669	15.83
4	A₁	1412	1363	0.01
5	A₁	1353	1306	31.76
6	A₁	1267	1223	5.83
7	A₁	1041	1004	1.42
8	A₁	929	897	14.25
9	A₂	1128	1089	0.00
10	A₂	920	888	0.00
11	A₂	546	527	0.00
12	B₁	3111	3002	0.51
13	B₁	988	953	18.73
14	B₁	820	791	4.43
15	B₁	368	355	36.62
16	B₂	3212	3099	7.58
17	B₂	1798	1735	0.30
18	B₂	1396	1347	40.45
19	B₂	1221	1178	0.60
20	B₂	1081	1043	25.74
21	B₂	928	895	79.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.727	-0.946
C5	0.000	-0.727	-0.946
H6	-0.896	0.000	1.841
H7	0.896	0.000	1.841
H8	0.000	1.483	-1.734
H9	0.000	-1.483	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3542	1.3542	2.2653	2.2653	1.1022	1.1022	3.2868	3.2868
N2	1.3542		1.9931	1.2578	2.1166	2.0558	2.0558	2.0742	3.1957
N3	1.3542	1.9931		2.1166	1.2578	2.0558	2.0558	3.1957	2.0742
C4	2.2653	1.2578	2.1166		1.4540	3.0170	3.0170	1.0917	2.3460
C5	2.2653	2.1166	1.2578	1.4540		3.0170	3.0170	2.3460	1.0917
H6	1.1022	2.0558	2.0558	3.0170	3.0170		1.7917	3.9730	3.9730
H7	1.1022	2.0558	2.0558	3.0170	3.0170	1.7917		3.9730	3.9730
H8	3.2868	2.0742	3.1957	1.0917	2.3460	3.9730	3.9730		2.9655
H9	3.2868	3.1957	2.0742	2.3460	1.0917	3.9730	3.9730	2.9655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.244	C1	N3	C5	120.244
N2	C1	N3	94.765	N2	C1	H6	113.232
N2	C1	H7	113.232	N2	C4	C5	102.373
N2	C4	H8	123.816	N3	C1	H6	113.232
N3	C1	H7	113.232	N3	C5	C4	102.373
N3	C5	H9	123.816	C4	C5	H9	133.811
C5	C4	H8	133.811	H6	C1	H7	108.737

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

using model chemistry: B3PW91/cc-pVDZ

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	0.163
2	N	-0.216
3	N	-0.216
4	C	0.012
5	C	0.012
6	H	0.092
7	H	0.092
8	H	0.030
9	H	0.030

<r²>	76.960
(<r²>)^1/2	8.773

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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