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	hartrees
Energy at 0K	-226.196692
Energy at 298.15K	-226.202715
HF Energy	-226.196692
Nuclear repulsion energy	166.984504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3100	14.95
2	A₁	3051	2939	0.03
3	A₁	1697	1635	22.73
4	A₁	1408	1357	2.86
5	A₁	1386	1335	28.08
6	A₁	1248	1202	5.26
7	A₁	1031	994	2.96
8	A₁	933	899	10.78
9	A₂	1147	1105	0.00
10	A₂	916	882	0.00
11	A₂	550	530	0.00
12	B₁	3082	2969	0.47
13	B₁	1012	975	19.41
14	B₁	832	802	5.42
15	B₁	368	354	40.79
16	B₂	3204	3086	6.27
17	B₂	1767	1703	0.73
18	B₂	1380	1329	33.83
19	B₂	1250	1205	0.84
20	B₂	1080	1040	37.90
21	B₂	938	904	70.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.891	0.000	1.834
H7	0.891	0.000	1.834
H8	0.000	1.469	-1.730
H9	0.000	-1.469	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3557	1.3557	2.2622	2.2622	1.0940	1.0940	3.2763	3.2763
N2	1.3557		1.9934	1.2530	2.1133	2.0499	2.0499	2.0644	3.1808
N3	1.3557	1.9934		2.1133	1.2530	2.0499	2.0499	3.1808	2.0644
C4	2.2622	1.2530	2.1133		1.4528	3.0060	3.0060	1.0813	2.3318
C5	2.2622	2.1133	1.2530	1.4528		3.0060	3.0060	2.3318	1.0813
H6	1.0940	2.0499	2.0499	3.0060	3.0060		1.7814	3.9562	3.9562
H7	1.0940	2.0499	2.0499	3.0060	3.0060	1.7814		3.9562	3.9562
H8	3.2763	2.0644	3.1808	1.0813	2.3318	3.9562	3.9562		2.9376
H9	3.2763	3.1808	2.0644	2.3318	1.0813	3.9562	3.9562	2.9376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.216	C1	N3	C5	120.216
N2	C1	N3	94.652	N2	C1	H6	113.178
N2	C1	H7	113.178	N2	C4	C5	102.458
N2	C4	H8	124.185	N3	C1	H6	113.178
N3	C1	H7	113.178	N3	C5	C4	102.458
N3	C5	H9	124.185	C4	C5	H9	133.357
C5	C4	H8	133.357	H6	C1	H7	109.006

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.262
2	N	-0.080
3	N	-0.080
4	C	-0.092
5	C	-0.092
6	H	0.182
7	H	0.182
8	H	0.120
9	H	0.120

<r²>	77.284
(<r²>)^1/2	8.791

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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