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	hartrees
Energy at 0K	-226.015248
Energy at 298.15K	-226.021277
HF Energy	-225.729426
Nuclear repulsion energy	166.949556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3242	12.49
2	A₁	3077	3077	0.27
3	A₁	1679	1679	23.25
4	A₁	1421	1421	5.86
5	A₁	1396	1396	22.70
6	A₁	1252	1252	3.84
7	A₁	1036	1036	1.21
8	A₁	934	934	10.46
9	A₂	1156	1156	0.00
10	A₂	926	926	0.00
11	A₂	548	548	0.00
12	B₁	3116	3116	1.33
13	B₁	1014	1014	21.46
14	B₁	832	832	5.61
15	B₁	369	369	36.77
16	B₂	3229	3229	3.20
17	B₂	1748	1748	0.36
18	B₂	1388	1388	34.67
19	B₂	1255	1255	1.94
20	B₂	1085	1085	39.64
21	B₂	938	938	63.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.725	-0.945
C5	0.000	-0.725	-0.945
H6	-0.891	0.000	1.829
H7	0.891	0.000	1.829
H8	0.000	1.468	-1.728
H9	0.000	-1.468	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3560	1.3560	2.2647	2.2647	1.0908	1.0908	3.2754	3.2754
N2	1.3560		1.9935	1.2557	2.1140	2.0458	2.0458	2.0633	3.1794
N3	1.3560	1.9935		2.1140	1.2557	2.0458	2.0458	3.1794	2.0633
C4	2.2647	1.2557	2.1140		1.4509	3.0030	3.0030	1.0788	2.3286
C5	2.2647	2.1140	1.2557	1.4509		3.0030	3.0030	2.3286	1.0788
H6	1.0908	2.0458	2.0458	3.0030	3.0030		1.7822	3.9500	3.9500
H7	1.0908	2.0458	2.0458	3.0030	3.0030	1.7822		3.9500	3.9500
H8	3.2754	2.0633	3.1794	1.0788	2.3286	3.9500	3.9500		2.9354
H9	3.2754	3.1794	2.0633	2.3286	1.0788	3.9500	3.9500	2.9354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.208	C1	N3	C5	120.208
N2	C1	N3	94.628	N2	C1	H6	113.019
N2	C1	H7	113.019	N2	C4	C5	102.478
N2	C4	H8	124.044	N3	C1	H6	113.019
N3	C1	H7	113.019	N3	C5	C4	102.478
N3	C5	H9	124.044	C4	C5	H9	133.478
C5	C4	H8	133.478	H6	C1	H7	109.554

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.583
2	N	-0.945
3	N	-0.945
4	C	0.292
5	C	0.292
6	H	0.169
7	H	0.169
8	H	0.193
9	H	0.193

<r²>	77.405
(<r²>)^1/2	8.798

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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