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	hartrees
Energy at 0K	-226.207984
Energy at 298.15K	-226.214025
HF Energy	-226.207984
Nuclear repulsion energy	167.038635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3106	15.96
2	A₁	3046	2947	0.09
3	A₁	1689	1635	23.57
4	A₁	1407	1361	2.36
5	A₁	1386	1341	28.20
6	A₁	1246	1206	4.29
7	A₁	1030	996	1.76
8	A₁	934	903	9.74
9	A₂	1146	1109	0.00
10	A₂	932	902	0.00
11	A₂	551	533	0.00
12	B₁	3075	2975	0.93
13	B₁	1008	975	21.01
14	B₁	835	807	5.29
15	B₁	378	365	37.17
16	B₂	3197	3093	4.69
17	B₂	1761	1703	0.60
18	B₂	1379	1334	34.66
19	B₂	1246	1205	1.80
20	B₂	1077	1042	37.72
21	B₂	937	907	67.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.890	0.000	1.833
H7	0.890	0.000	1.833
H8	0.000	1.467	-1.729
H9	0.000	-1.467	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3556	1.3556	2.2615	2.2615	1.0930	1.0930	3.2748	3.2748
N2	1.3556		1.9934	1.2526	2.1127	2.0491	2.0491	2.0632	3.1791
N3	1.3556	1.9934		2.1127	1.2526	2.0491	2.0491	3.1791	2.0632
C4	2.2615	1.2526	2.1127		1.4520	3.0046	3.0046	1.0803	2.3298
C5	2.2615	2.1127	1.2526	1.4520		3.0046	3.0046	2.3298	1.0803
H6	1.0930	2.0491	2.0491	3.0046	3.0046		1.7797	3.9541	3.9541
H7	1.0930	2.0491	2.0491	3.0046	3.0046	1.7797		3.9541	3.9541
H8	3.2748	2.0632	3.1791	1.0803	2.3298	3.9541	3.9541		2.9346
H9	3.2748	3.1791	2.0632	2.3298	1.0803	3.9541	3.9541	2.9346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.191	C1	N3	C5	120.191
N2	C1	N3	94.655	N2	C1	H6	113.178
N2	C1	H7	113.178	N2	C4	C5	102.481
N2	C4	H8	124.190	N3	C1	H6	113.178
N3	C1	H7	113.178	N3	C5	C4	102.481
N3	C5	H9	124.190	C4	C5	H9	133.328
C5	C4	H8	133.328	H6	C1	H7	109.002

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

using model chemistry: B3LYP/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	-0.165
2	N	-0.396
3	N	-0.396
4	C	-0.308
5	C	-0.308
6	H	0.288
7	H	0.288
8	H	0.499
9	H	0.499

<r²>	77.318
(<r²>)^1/2	8.793

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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