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	hartrees
Energy at 0K	-226.110689
Energy at 298.15K	-226.116733
HF Energy	-226.110689
Nuclear repulsion energy	167.571258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3104	15.57
2	A₁	3078	2951	0.35
3	A₁	1723	1651	21.41
4	A₁	1417	1358	0.13
5	A₁	1382	1325	34.30
6	A₁	1260	1208	4.27
7	A₁	1044	1000	0.88
8	A₁	939	900	10.48
9	A₂	1146	1098	0.00
10	A₂	939	900	0.00
11	A₂	551	528	0.00
12	B₁	3116	2986	1.59
13	B₁	1002	960	22.42
14	B₁	835	801	4.01
15	B₁	375	359	37.00
16	B₂	3224	3090	4.77
17	B₂	1796	1722	0.42
18	B₂	1396	1338	35.95
19	B₂	1242	1190	1.25
20	B₂	1085	1040	33.71
21	B₂	930	891	68.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.996	0.279
N3	0.000	-0.996	0.279
C4	0.000	0.723	-0.939
C5	0.000	-0.723	-0.939
H6	-0.889	0.000	1.824
H7	0.889	0.000	1.824
H8	0.000	1.463	-1.723
H9	0.000	-1.463	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3514	1.3514	2.2504	2.2504	1.0904	1.0904	3.2621	3.2621
N2	1.3514		1.9925	1.2482	2.1068	2.0420	2.0420	2.0561	3.1715
N3	1.3514	1.9925		2.1068	1.2482	2.0420	2.0420	3.1715	2.0561
C4	2.2504	1.2482	2.1068		1.4457	2.9912	2.9912	1.0786	2.3226
C5	2.2504	2.1068	1.2482	1.4457		2.9912	2.9912	2.3226	1.0786
H6	1.0904	2.0420	2.0420	2.9912	2.9912		1.7771	3.9390	3.9390
H7	1.0904	2.0420	2.0420	2.9912	2.9912	1.7771		3.9390	3.9390
H8	3.2621	2.0561	3.1715	1.0786	2.3226	3.9390	3.9390		2.9265
H9	3.2621	3.1715	2.0561	2.3226	1.0786	3.9390	3.9390	2.9265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.860	C1	N3	C5	119.860
N2	C1	N3	94.979	N2	C1	H6	113.059
N2	C1	H7	113.059	N2	C4	C5	102.651
N2	C4	H8	124.001	N3	C1	H6	113.059
N3	C1	H7	113.059	N3	C5	C4	102.651
N3	C5	H9	124.001	C4	C5	H9	133.348
C5	C4	H8	133.348	H6	C1	H7	109.149

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

using model chemistry: B1B95/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	-0.322
2	N	-0.407
3	N	-0.407
4	C	-0.406
5	C	-0.406
6	H	0.384
7	H	0.384
8	H	0.590
9	H	0.590

<r²>	76.679
(<r²>)^1/2	8.757

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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