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	hartrees
Energy at 0K	-226.024067
Energy at 298.15K	-226.030101
HF Energy	-225.734098
Nuclear repulsion energy	166.919330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3117	12.62
2	A₁	3079	2959	0.29
3	A₁	1676	1611	23.63
4	A₁	1419	1364	6.04
5	A₁	1394	1339	22.58
6	A₁	1252	1203	3.80
7	A₁	1035	995	1.15
8	A₁	933	897	10.52
9	A₂	1154	1109	0.00
10	A₂	929	893	0.00
11	A₂	548	526	0.00
12	B₁	3118	2997	1.32
13	B₁	1013	974	21.87
14	B₁	834	802	5.40
15	B₁	369	355	36.28
16	B₂	3230	3104	3.23
17	B₂	1745	1677	0.32
18	B₂	1385	1331	34.88
19	B₂	1250	1202	2.05
20	B₂	1083	1040	38.61
21	B₂	937	900	63.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.726	-0.945
C5	0.000	-0.726	-0.945
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		1.3562	1.3562	2.2655	2.2655	1.0905	1.0905	3.2756	3.2756
N2	1.3562		1.9935	1.2562	2.1144	2.0455	2.0455	2.0630	3.1798
N3	1.3562	1.9935		2.1144	1.2562	2.0455	2.0455	3.1798	2.0630
C4	2.2655	1.2562	2.1144		1.4511	3.0031	3.0031	1.0785	2.3292
C5	2.2655	2.1144	1.2562	1.4511		3.0031	3.0031	2.3292	1.0785
H6	1.0905	2.0455	2.0455	3.0031	3.0031		1.7828	3.9494	3.9494
H7	1.0905	2.0455	2.0455	3.0031	3.0031	1.7828		3.9494	3.9494
H8	3.2756	2.0630	3.1798	1.0785	2.3292	3.9494	3.9494		2.9369
H9	3.2756	3.1798	2.0630	2.3292	1.0785	3.9494	3.9494	2.9369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.228	C1	N3	C5	120.228
N2	C1	N3	94.609	N2	C1	H6	112.994
N2	C1	H7	112.994	N2	C4	C5	102.468
N2	C4	H8	123.994	N3	C1	H6	112.994
N3	C1	H7	112.994	N3	C5	C4	102.468
N3	C5	H9	123.994	C4	C5	H9	133.538
C5	C4	H8	133.538	H6	C1	H7	109.651

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

using model chemistry: B2PLYP/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	-0.255
2	N	-0.395
3	N	-0.395
4	C	-0.352
5	C	-0.352
6	H	0.334
7	H	0.334
8	H	0.540
9	H	0.540

<r²>	77.425
(<r²>)^1/2	8.799

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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