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	hartrees
Energy at 0K	-225.930621
Energy at 298.15K	-225.936555
HF Energy	-225.930621
Nuclear repulsion energy	166.350239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3100	17.59
2	A₁	2975	2942	0.73
3	A₁	1640	1622	20.12
4	A₁	1361	1346	0.02
5	A₁	1319	1304	36.87
6	A₁	1225	1211	5.75
7	A₁	1008	997	1.12
8	A₁	898	888	10.32
9	A₂	1095	1083	0.00
10	A₂	889	879	0.00
11	A₂	531	525	0.00
12	B₁	3006	2972	2.67
13	B₁	957	946	20.55
14	B₁	797	788	5.19
15	B₁	364	360	36.93
16	B₂	3121	3087	5.73
17	B₂	1706	1687	1.30
18	B₂	1329	1314	36.26
19	B₂	1188	1174	1.52
20	B₂	1048	1036	28.68
21	B₂	905	894	72.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.727	-0.950
C5	0.000	-0.727	-0.950
H6	-0.896	0.000	1.845
H7	0.896	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		1.3557	1.3557	2.2721	2.2721	1.1023	1.1023	3.2906	3.2906
N2	1.3557		1.9934	1.2627	2.1199	2.0578	2.0578	2.0763	3.1973
N3	1.3557	1.9934		2.1199	1.2627	2.0578	2.0578	3.1973	2.0763
C4	2.2721	1.2627	2.1199		1.4546	3.0241	3.0241	1.0894	2.3453
C5	2.2721	2.1199	1.2627	1.4546		3.0241	3.0241	2.3453	1.0894
H6	1.1023	2.0578	2.0578	3.0241	3.0241		1.7910	3.9774	3.9774
H7	1.1023	2.0578	2.0578	3.0241	3.0241	1.7910		3.9774	3.9774
H8	3.2906	2.0763	3.1973	1.0894	2.3453	3.9774	3.9774		2.9655
H9	3.2906	3.1973	2.0763	2.3453	1.0894	3.9774	3.9774	2.9655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.356	C1	N3	C5	120.356
N2	C1	N3	94.651	N2	C1	H6	113.283
N2	C1	H7	113.283	N2	C4	C5	102.319
N2	C4	H8	123.781	N3	C1	H6	113.283
N3	C1	H7	113.283	N3	C5	C4	102.319
N3	C5	H9	123.781	C4	C5	H9	133.900
C5	C4	H8	133.900	H6	C1	H7	108.658

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

using model chemistry: PBEPBEultrafine/aug-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	-0.139
2	N	-0.403
3	N	-0.403
4	C	-0.290
5	C	-0.290
6	H	0.283
7	H	0.283
8	H	0.479
9	H	0.479

<r²>	77.845
(<r²>)^1/2	8.823

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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