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	hartrees
Energy at 0K	-226.121792
Energy at 298.15K	-226.127841
HF Energy	-226.121792
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3243	14.28
2	A₁	3077	3077	0.14
3	A₁	1728	1728	20.36
4	A₁	1430	1430	0.32
5	A₁	1393	1393	35.00
6	A₁	1263	1263	4.19
7	A₁	1047	1047	0.94
8	A₁	950	950	9.97
9	A₂	1163	1163	0.00
10	A₂	948	948	0.00
11	A₂	555	555	0.00
12	B₁	3119	3119	1.30
13	B₁	1011	1011	23.72
14	B₁	843	843	4.21
15	B₁	364	364	37.89
16	B₂	3229	3229	3.59
17	B₂	1806	1806	0.39
18	B₂	1413	1413	34.07
19	B₂	1266	1266	1.48
20	B₂	1095	1095	39.59
21	B₂	943	943	65.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.196
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.892	0.000	1.826
H7	0.892	0.000	1.826
H8	0.000	1.466	-1.726
H9	0.000	-1.466	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3544	1.3544	2.2557	2.2557	1.0917	1.0917	3.2690	3.2690
N2	1.3544		1.9931	1.2489	2.1090	2.0449	2.0449	2.0589	3.1752
N3	1.3544	1.9931		2.1090	1.2489	2.0449	2.0449	3.1752	2.0589
C4	2.2557	1.2489	2.1090		1.4490	2.9951	2.9951	1.0802	2.3269
C5	2.2557	2.1090	1.2489	1.4490		2.9951	2.9951	2.3269	1.0802
H6	1.0917	2.0449	2.0449	2.9951	2.9951		1.7834	3.9445	3.9445
H7	1.0917	2.0449	2.0449	2.9951	2.9951	1.7834		3.9445	3.9445
H8	3.2690	2.0589	3.1752	1.0802	2.3269	3.9445	3.9445		2.9314
H9	3.2690	3.1752	2.0589	2.3269	1.0802	3.9445	3.9445	2.9314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.044	C1	N3	C5	120.044
N2	C1	N3	94.747	N2	C1	H6	112.998
N2	C1	H7	112.998	N2	C4	C5	102.583
N2	C4	H8	124.091	N3	C1	H6	112.998
N3	C1	H7	112.998	N3	C5	C4	102.583
N3	C5	H9	124.091	C4	C5	H9	133.327
C5	C4	H8	133.327	H6	C1	H7	109.531

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.593
2	N	-0.886
3	N	-0.886
4	C	0.255
5	C	0.255
6	H	0.159
7	H	0.159
8	H	0.175
9	H	0.175

<r²>	76.867
(<r²>)^1/2	8.767

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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