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	hartrees
Energy at 0K	-226.042339
Energy at 298.15K	-226.048347
HF Energy	-226.042339
Nuclear repulsion energy	167.084523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3126	13.27
2	A₁	3095	2961	0.70
3	A₁	1742	1666	19.75
4	A₁	1428	1366	0.02
5	A₁	1388	1328	34.06
6	A₁	1270	1215	4.77
7	A₁	1049	1004	0.76
8	A₁	934	893	9.98
9	A₂	1146	1097	0.00
10	A₂	922	882	0.00
11	A₂	545	521	0.00
12	B₁	3139	3002	1.40
13	B₁	1003	960	22.47
14	B₁	829	793	4.94
15	B₁	366	350	42.01
16	B₂	3252	3111	4.83
17	B₂	1815	1737	1.04
18	B₂	1409	1347	39.78
19	B₂	1245	1191	1.07
20	B₂	1091	1044	35.55
21	B₂	919	879	70.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.724	-0.944
C5	0.000	-0.724	-0.944
H6	-0.892	0.000	1.831
H7	0.892	0.000	1.831
H8	0.000	1.469	-1.728
H9	0.000	-1.469	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3535	1.3535	2.2600	2.2600	1.0937	1.0937	3.2732	3.2732
N2	1.3535		1.9929	1.2548	2.1119	2.0466	2.0466	2.0638	3.1804
N3	1.3535	1.9929		2.1119	1.2548	2.0466	2.0466	3.1804	2.0638
C4	2.2600	1.2548	2.1119		1.4478	3.0027	3.0027	1.0817	2.3290
C5	2.2600	2.1119	1.2548	1.4478		3.0027	3.0027	2.3290	1.0817
H6	1.0937	2.0466	2.0466	3.0027	3.0027		1.7831	3.9517	3.9517
H7	1.0937	2.0466	2.0466	3.0027	3.0027	1.7831		3.9517	3.9517
H8	3.2732	2.0638	3.1804	1.0817	2.3290	3.9517	3.9517		2.9383
H9	3.2732	3.1804	2.0638	2.3290	1.0817	3.9517	3.9517	2.9383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.045	C1	N3	C5	120.045
N2	C1	N3	94.817	N2	C1	H6	113.079
N2	C1	H7	113.079	N2	C4	C5	102.546
N2	C4	H8	123.906	N3	C1	H6	113.079
N3	C1	H7	113.079	N3	C5	C4	102.546
N3	C5	H9	123.906	C4	C5	H9	133.548
C5	C4	H8	133.548	H6	C1	H7	109.209

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

using model chemistry: B1B95/6-31+G**

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	-0.161
2	N	-0.261
3	N	-0.261
4	C	-0.026
5	C	-0.026
6	H	0.207
7	H	0.207
8	H	0.161
9	H	0.161

<r²>	77.119
(<r²>)^1/2	8.782

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

using model chemistry: B1B95/6-31+G**

States and conformations

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