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	hartrees
Energy at 0K	-225.924935
Energy at 298.15K	-225.930875
HF Energy	-225.924935
Nuclear repulsion energy	166.400009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3111	19.61
2	A₁	2977	2957	0.16
3	A₁	1649	1638	18.56
4	A₁	1362	1352	0.06
5	A₁	1323	1313	32.83
6	A₁	1227	1219	6.86
7	A₁	1011	1004	2.22
8	A₁	897	891	12.83
9	A₂	1095	1087	0.00
10	A₂	891	885	0.00
11	A₂	534	530	0.00
12	B₁	3006	2986	1.59
13	B₁	959	952	19.26
14	B₁	797	791	5.09
15	B₁	366	364	36.95
16	B₂	3118	3096	9.08
17	B₂	1713	1701	0.72
18	B₂	1330	1320	34.30
19	B₂	1188	1180	1.07
20	B₂	1049	1042	25.96
21	B₂	907	901	81.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.728	-0.949
C5	0.000	-0.728	-0.949
H6	-0.895	0.000	1.845
H7	0.895	0.000	1.845
H8	0.000	1.483	-1.735
H9	0.000	-1.483	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3552	1.3552	2.2707	2.2707	1.1023	1.1023	3.2896	3.2896
N2	1.3552		1.9933	1.2616	2.1197	2.0577	2.0577	2.0759	3.1972
N3	1.3552	1.9933		2.1197	1.2616	2.0577	2.0577	3.1972	2.0759
C4	2.2707	1.2616	2.1197		1.4555	3.0234	3.0234	1.0897	2.3463
C5	2.2707	2.1197	1.2616	1.4555		3.0234	3.0234	2.3463	1.0897
H6	1.1023	2.0577	2.0577	3.0234	3.0234		1.7895	3.9772	3.9772
H7	1.1023	2.0577	2.0577	3.0234	3.0234	1.7895		3.9772	3.9772
H8	3.2896	2.0759	3.1972	1.0897	2.3463	3.9772	3.9772		2.9663
H9	3.2896	3.1972	2.0759	2.3463	1.0897	3.9772	3.9772	2.9663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.349	C1	N3	C5	120.349
N2	C1	N3	94.689	N2	C1	H6	113.314
N2	C1	H7	113.314	N2	C4	C5	102.306
N2	C4	H8	123.811	N3	C1	H6	113.314
N3	C1	H7	113.314	N3	C5	C4	102.306
N3	C5	H9	123.811	C4	C5	H9	133.883
C5	C4	H8	133.883	H6	C1	H7	108.524

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

using model chemistry: PBEPBE/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	-0.022
2	N	-0.120
3	N	-0.120
4	C	-0.111
5	C	-0.111
6	H	0.126
7	H	0.126
8	H	0.117
9	H	0.117

<r²>	77.488
(<r²>)^1/2	8.803

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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