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	hartrees
Energy at 0K	-225.760186
Energy at 298.15K	-225.766156
HF Energy	-225.760186
Nuclear repulsion energy	164.833709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3169	14.59
2	A₁	3027	2985	0.96
3	A₁	1643	1621	22.15
4	A₁	1396	1376	28.52
5	A₁	1342	1324	1.55
6	A₁	1234	1217	11.53
7	A₁	1020	1006	7.29
8	A₁	895	883	8.84
9	A₂	1124	1109	0.00
10	A₂	888	876	0.00
11	A₂	546	539	0.00
12	B₁	3070	3028	0.67
13	B₁	1000	986	13.11
14	B₁	810	799	10.28
15	B₁	384	378	51.84
16	B₂	3196	3152	11.68
17	B₂	1696	1672	0.01
18	B₂	1296	1278	11.59
19	B₂	1223	1206	2.63
20	B₂	1060	1046	30.29
21	B₂	921	908	87.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.223
N2	0.000	0.998	0.286
N3	0.000	-0.998	0.286
C4	0.000	0.737	-0.964
C5	0.000	-0.737	-0.964
H6	-0.897	0.000	1.864
H7	0.897	0.000	1.864
H8	0.000	1.490	-1.749
H9	0.000	-1.490	-1.749

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3685	1.3685	2.3079	2.3079	1.1024	1.1024	3.3246	3.3246
N2	1.3685		1.9960	1.2778	2.1385	2.0709	2.0709	2.0941	3.2147
N3	1.3685	1.9960		2.1385	1.2778	2.0709	2.0709	3.2147	2.0941
C4	2.3079	1.2778	2.1385		1.4732	3.0571	3.0571	1.0880	2.3611
C5	2.3079	2.1385	1.2778	1.4732		3.0571	3.0571	2.3611	1.0880
H6	1.1024	2.0709	2.0709	3.0571	3.0571		1.7936	4.0098	4.0098
H7	1.1024	2.0709	2.0709	3.0571	3.0571	1.7936		4.0098	4.0098
H8	3.3246	2.0941	3.2147	1.0880	2.3611	4.0098	4.0098		2.9806
H9	3.3246	3.2147	2.0941	2.3611	1.0880	4.0098	4.0098	2.9806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.374	C1	N3	C5	121.374
N2	C1	N3	93.645	N2	C1	H6	113.449
N2	C1	H7	113.449	N2	C4	C5	101.803
N2	C4	H8	124.351	N3	C1	H6	113.449
N3	C1	H7	113.449	N3	C5	C4	101.803
N3	C5	H9	124.351	C4	C5	H9	133.846
C5	C4	H8	133.846	H6	C1	H7	108.881

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

using model chemistry: PBEPBE/6-31G

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	-0.119
2	N	-0.349
3	N	-0.349
4	C	-0.010
5	C	-0.010
6	H	0.247
7	H	0.247
8	H	0.172
9	H	0.172

<r²>	78.633
(<r²>)^1/2	8.868

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

using model chemistry: PBEPBE/6-31G

States and conformations

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