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	hartrees
Energy at 0K	-226.090681
Energy at 298.15K	-226.096723
HF Energy	-226.090681
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3249	20.57
2	A₁	3090	3090	0.21
3	A₁	1741	1741	18.78
4	A₁	1439	1439	1.15
5	A₁	1407	1407	29.66
6	A₁	1271	1271	6.31
7	A₁	1049	1049	1.75
8	A₁	949	949	13.10
9	A₂	1172	1172	0.00
10	A₂	936	936	0.00
11	A₂	556	556	0.00
12	B₁	3134	3134	0.03
13	B₁	1020	1020	22.01
14	B₁	840	840	6.48
15	B₁	366	366	39.19
16	B₂	3233	3233	9.28
17	B₂	1815	1815	0.43
18	B₂	1421	1421	37.51
19	B₂	1264	1264	1.32
20	B₂	1100	1100	36.63
21	B₂	947	947	74.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.726	-0.941
C5	0.000	-0.726	-0.941
H6	-0.893	0.000	1.827
H7	0.893	0.000	1.827
H8	0.000	1.473	-1.725
H9	0.000	-1.473	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3549	1.3549	2.2585	2.2585	1.0932	1.0932	3.2728	3.2728
N2	1.3549		1.9933	1.2502	2.1115	2.0464	2.0464	2.0605	3.1810
N3	1.3549	1.9933		2.1115	1.2502	2.0464	2.0464	3.1810	2.0605
C4	2.2585	1.2502	2.1115		1.4526	2.9985	2.9985	1.0828	2.3351
C5	2.2585	2.1115	1.2502	1.4526		2.9985	2.9985	2.3351	1.0828
H6	1.0932	2.0464	2.0464	2.9985	2.9985		1.7866	3.9484	3.9484
H7	1.0932	2.0464	2.0464	2.9985	2.9985	1.7866		3.9484	3.9484
H8	3.2728	2.0605	3.1810	1.0828	2.3351	3.9484	3.9484		2.9466
H9	3.2728	3.1810	2.0605	2.3351	1.0828	3.9484	3.9484	2.9466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.158	C1	N3	C5	120.158
N2	C1	N3	94.708	N2	C1	H6	112.985
N2	C1	H7	112.985	N2	C4	C5	102.488
N2	C4	H8	123.894	N3	C1	H6	112.985
N3	C1	H7	112.985	N3	C5	C4	102.488
N3	C5	H9	123.894	C4	C5	H9	133.618
C5	C4	H8	133.618	H6	C1	H7	109.606

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

using model chemistry: wB97X-D/6-311G*

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	-0.232
2	N	-0.261
3	N	-0.261
4	C	-0.118
5	C	-0.118
6	H	0.269
7	H	0.269
8	H	0.226
9	H	0.226

<r²>	76.728
(<r²>)^1/2	8.759

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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