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	hartrees
Energy at 0K	-226.150043
Energy at 298.15K	-226.156055
HF Energy	-226.150043
Nuclear repulsion energy	166.330641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3126	14.93
2	A₁	3054	2963	0.08
3	A₁	1696	1646	21.54
4	A₁	1405	1364	0.06
5	A₁	1374	1333	31.90
6	A₁	1254	1217	4.86
7	A₁	1031	1001	0.94
8	A₁	930	902	10.68
9	A₂	1133	1099	0.00
10	A₂	912	885	0.00
11	A₂	544	528	0.00
12	B₁	3092	3000	0.90
13	B₁	998	969	21.76
14	B₁	826	802	5.70
15	B₁	367	356	37.47
16	B₂	3206	3111	4.42
17	B₂	1765	1713	0.54
18	B₂	1380	1339	37.36
19	B₂	1230	1194	1.67
20	B₂	1076	1044	34.73
21	B₂	929	901	68.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.205
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.729	-0.949
C5	0.000	-0.729	-0.949
H6	-0.897	0.000	1.842
H7	0.897	0.000	1.842
H8	0.000	1.479	-1.738
H9	0.000	-1.479	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3584	1.3584	2.2739	2.2739	1.1004	1.1004	3.2936	3.2936
N2	1.3584		1.9940	1.2602	2.1200	2.0573	2.0573	2.0768	3.1958
N3	1.3584	1.9940		2.1200	1.2602	2.0573	2.0573	3.1958	2.0768
C4	2.2739	1.2602	2.1200		1.4575	3.0211	3.0211	1.0888	2.3448
C5	2.2739	2.1200	1.2602	1.4575		3.0211	3.0211	2.3448	1.0888
H6	1.1004	2.0573	2.0573	3.0211	3.0211		1.7940	3.9762	3.9762
H7	1.1004	2.0573	2.0573	3.0211	3.0211	1.7940		3.9762	3.9762
H8	3.2936	2.0768	3.1958	1.0888	2.3448	3.9762	3.9762		2.9588
H9	3.2936	3.1958	2.0768	2.3448	1.0888	3.9762	3.9762	2.9588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.492	C1	N3	C5	120.492
N2	C1	N3	94.437	N2	C1	H6	113.168
N2	C1	H7	113.168	N2	C4	C5	102.290
N2	C4	H8	124.128	N3	C1	H6	113.168
N3	C1	H7	113.168	N3	C5	C4	102.290
N3	C5	H9	124.128	C4	C5	H9	133.582
C5	C4	H8	133.582	H6	C1	H7	109.205

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

using model chemistry: B3LYPultrafine/aug-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	1.063
2	N	-0.254
3	N	-0.254
4	C	0.469
5	C	0.469
6	H	-0.371
7	H	-0.371
8	H	-0.375
9	H	-0.375

<r²>	77.893
(<r²>)^1/2	8.826

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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