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	hartrees
Energy at 0K	-225.972980
Energy at 298.15K	-225.978913
HF Energy	-225.972980
Nuclear repulsion energy	166.111022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3167	24.29
2	A₁	3004	3004	1.06
3	A₁	1676	1676	20.00
4	A₁	1387	1387	3.42
5	A₁	1362	1362	16.53
6	A₁	1245	1245	6.42
7	A₁	1015	1015	3.57
8	A₁	904	904	11.76
9	A₂	1119	1119	0.00
10	A₂	886	886	0.00
11	A₂	532	532	0.00
12	B₁	3041	3041	0.23
13	B₁	983	983	15.19
14	B₁	800	800	3.68
15	B₁	359	359	39.49
16	B₂	3152	3152	19.57
17	B₂	1735	1735	0.47
18	B₂	1351	1351	34.83
19	B₂	1215	1215	1.39
20	B₂	1065	1065	25.22
21	B₂	923	923	80.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.731	-0.952
C5	0.000	-0.731	-0.952
H6	-0.896	0.000	1.845
H7	0.896	0.000	1.845
H8	0.000	1.485	-1.737
H9	0.000	-1.485	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3579	1.3579	2.2778	2.2778	1.1008	1.1008	3.2960	3.2960
N2	1.3579		1.9939	1.2639	2.1239	2.0580	2.0580	2.0786	3.2005
N3	1.3579	1.9939		2.1239	1.2639	2.0580	2.0580	3.2005	2.0786
C4	2.2778	1.2639	2.1239		1.4613	3.0267	3.0267	1.0888	2.3508
C5	2.2778	2.1239	1.2639	1.4613		3.0267	3.0267	2.3508	1.0888
H6	1.1008	2.0580	2.0580	3.0267	3.0267		1.7915	3.9800	3.9800
H7	1.1008	2.0580	2.0580	3.0267	3.0267	1.7915		3.9800	3.9800
H8	3.2960	2.0786	3.2005	1.0888	2.3508	3.9800	3.9800		2.9705
H9	3.2960	3.2005	2.0786	2.3508	1.0888	3.9800	3.9800	2.9705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.598	C1	N3	C5	120.598
N2	C1	N3	94.476	N2	C1	H6	113.243
N2	C1	H7	113.243	N2	C4	C5	102.164
N2	C4	H8	123.962	N3	C1	H6	113.243
N3	C1	H7	113.243	N3	C5	C4	102.164
N3	C5	H9	123.962	C4	C5	H9	133.874
C5	C4	H8	133.874	H6	C1	H7	108.925

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

using model chemistry: B97D3/6-31G**

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	0.056
2	N	-0.371
3	N	-0.371
4	C	0.054
5	C	0.054
6	H	0.173
7	H	0.173
8	H	0.116
9	H	0.116

<r²>	77.324
(<r²>)^1/2	8.793

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

using model chemistry: B97D3/6-31G**

States and conformations

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