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	hartrees
Energy at 0K	-39.043957
Energy at 298.15K	-39.049882
HF Energy	-39.043957
Nuclear repulsion energy	85.663679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3109	17.66
2	A₁	3060	2955	3.14
3	A₁	1716	1657	25.62
4	A₁	1414	1365	1.39
5	A₁	1379	1332	23.83
6	A₁	1254	1211	5.13
7	A₁	1027	992	0.91
8	A₁	906	875	18.44
9	A₂	1142	1102	0.00
10	A₂	908	876	0.00
11	A₂	532	514	0.00
12	B₁	3095	2989	1.82
13	B₁	1002	968	20.99
14	B₁	825	797	12.38
15	B₁	339	328	38.80
16	B₂	3200	3090	8.02
17	B₂	1772	1711	0.82
18	B₂	1387	1339	41.92
19	B₂	1225	1183	5.45
20	B₂	1080	1043	34.93
21	B₂	904	873	69.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.215
N2	0.000	0.998	0.285
N3	0.000	-0.998	0.285
C4	0.000	0.741	-0.958
C5	0.000	-0.741	-0.958
H6	-0.901	0.000	1.854
H7	0.901	0.000	1.854
H8	0.000	1.504	-1.741
H9	0.000	-1.504	-1.741

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3638	1.3638	2.2959	2.2959	1.1052	1.1052	3.3161	3.3161
N2	1.3638		1.9951	1.2694	2.1370	2.0667	2.0667	2.0879	3.2186
N3	1.3638	1.9951		2.1370	1.2694	2.0667	2.0667	3.2186	2.0879
C4	2.2959	1.2694	2.1370		1.4812	3.0452	3.0452	1.0929	2.3768
C5	2.2959	2.1370	1.2694	1.4812		3.0452	3.0452	2.3768	1.0929
H6	1.1052	2.0667	2.0667	3.0452	3.0452		1.8023	4.0000	4.0000
H7	1.1052	2.0667	2.0667	3.0452	3.0452	1.8023		4.0000	4.0000
H8	3.3161	2.0879	3.2186	1.0929	2.3768	4.0000	4.0000		3.0075
H9	3.3161	3.2186	2.0879	2.3768	1.0929	4.0000	4.0000	3.0075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.314	C1	N3	C5	121.314
N2	C1	N3	94.016	N2	C1	H6	113.251
N2	C1	H7	113.251	N2	C4	C5	101.678
N2	C4	H8	124.036	N3	C1	H6	113.251
N3	C1	H7	113.251	N3	C5	C4	101.678
N3	C5	H9	124.036	C4	C5	H9	134.286
C5	C4	H8	134.286	H6	C1	H7	109.252

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

using model chemistry: B3LYP/CEP-31G*

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	-0.759
2	N	0.340
3	N	0.340
4	C	-0.499
5	C	-0.499
6	H	0.244
7	H	0.244
8	H	0.295
9	H	0.295

<r²>	65.058
(<r²>)^1/2	8.066

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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