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	hartrees
Energy at 0K	-226.166901
Energy at 298.15K	-226.172921
HF Energy	-226.166901
Nuclear repulsion energy	161.213444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3071	18.01
2	A₁	3069	2935	2.18
3	A₁	1598	1528	6.74
4	A₁	1410	1349	21.93
5	A₁	1347	1288	13.31
6	A₁	1025	980	0.78
7	A₁	973	930	0.96
8	A₁	861	823	7.25
9	A₂	1198	1146	0.00
10	A₂	995	952	0.00
11	A₂	583	558	0.00
12	B₁	3107	2972	1.88
13	B₁	1031	986	29.21
14	B₁	847	810	1.59
15	B₁	394	377	32.52
16	B₂	3197	3058	8.85
17	B₂	1695	1621	0.78
18	B₂	1309	1252	1.87
19	B₂	1269	1214	0.12
20	B₂	1005	962	73.82
21	B₂	915	875	16.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.146
N2	0.000	1.091	0.284
N3	0.000	-1.091	0.284
C4	0.000	0.745	-0.913
C5	0.000	-0.745	-0.913
H6	-0.888	0.000	1.772
H7	0.888	0.000	1.772
H8	0.000	1.454	-1.723
H9	0.000	-1.454	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3898	1.3898	2.1893	2.1893	1.0866	1.0866	3.2163	3.2163
N2	1.3898		2.1811	1.2457	2.1917	2.0474	2.0474	2.0401	3.2409
N3	1.3898	2.1811		2.1917	1.2457	2.0474	2.0474	3.2409	2.0401
C4	2.1893	1.2457	2.1917		1.4909	2.9247	2.9247	1.0764	2.3437
C5	2.1893	2.1917	1.2457	1.4909		2.9247	2.9247	2.3437	1.0764
H6	1.0866	2.0474	2.0474	2.9247	2.9247		1.7754	3.8886	3.8886
H7	1.0866	2.0474	2.0474	2.9247	2.9247	1.7754		3.8886	3.8886
H8	3.2163	2.0401	3.2409	1.0764	2.3437	3.8886	3.8886		2.9074
H9	3.2163	3.2409	2.0401	2.3437	1.0764	3.8886	3.8886	2.9074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.225	C1	N3	C5	112.225
N2	C1	N3	103.385	N2	C1	H6	110.946
N2	C1	H7	110.946	N2	C4	C5	106.083
N2	C4	H8	122.770	N3	C1	H6	110.946
N3	C1	H7	110.946	N3	C5	C4	106.083
N3	C5	H9	122.770	C4	C5	H9	131.147
C5	C4	H8	131.147	H6	C1	H7	109.561

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	-0.038
2	N	-0.265
3	N	-0.265
4	C	-0.014
5	C	-0.014
6	H	0.168
7	H	0.168
8	H	0.131
9	H	0.131

<r²>	81.012
(<r²>)^1/2	9.001

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)