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	hartrees
Energy at 0K	-224.810206
Energy at 298.15K	-224.816450
HF Energy	-224.810206
Nuclear repulsion energy	168.231055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3073	16.93
2	A₁	3214	2926	4.61
3	A₁	1877	1709	36.36
4	A₁	1562	1422	2.02
5	A₁	1514	1379	23.98
6	A₁	1315	1197	1.04
7	A₁	1101	1002	1.98
8	A₁	1017	926	13.63
9	A₂	1266	1152	0.00
10	A₂	1048	954	0.00
11	A₂	592	539	0.00
12	B₁	3252	2961	0.87
13	B₁	1130	1029	27.89
14	B₁	925	842	5.10
15	B₁	400	365	37.41
16	B₂	3360	3059	5.99
17	B₂	1945	1771	0.01
18	B₂	1536	1399	40.99
19	B₂	1368	1246	3.32
20	B₂	1160	1056	49.85
21	B₂	998	909	63.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.191
N2	0.000	0.997	0.272
N3	0.000	-0.997	0.272
C4	0.000	0.726	-0.929
C5	0.000	-0.726	-0.929
H6	-0.886	0.000	1.811
H7	0.886	0.000	1.811
H8	0.000	1.452	-1.716
H9	0.000	-1.452	-1.716

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3553	1.3553	2.2408	2.2408	1.0818	1.0818	3.2498	3.2498
N2	1.3553		1.9933	1.2314	2.1005	2.0362	2.0362	2.0403	3.1549
N3	1.3553	1.9933		2.1005	1.2314	2.0362	2.0362	3.1549	2.0403
C4	2.2408	1.2314	2.1005		1.4527	2.9699	2.9699	1.0711	2.3167
C5	2.2408	2.1005	1.2314	1.4527		2.9699	2.9699	2.3167	1.0711
H6	1.0818	2.0362	2.0362	2.9699	2.9699		1.7728	3.9163	3.9163
H7	1.0818	2.0362	2.0362	2.9699	2.9699	1.7728		3.9163	3.9163
H8	3.2498	2.0403	3.1549	1.0711	2.3167	3.9163	3.9163		2.9050
H9	3.2498	3.1549	2.0403	2.3167	1.0711	3.9163	3.9163	2.9050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.979	C1	N3	C5	119.979
N2	C1	N3	94.680	N2	C1	H6	112.858
N2	C1	H7	112.858	N2	C4	C5	102.681
N2	C4	H8	124.636	N3	C1	H6	112.858
N3	C1	H7	112.858	N3	C5	C4	102.681
N3	C5	H9	124.636	C4	C5	H9	132.683
C5	C4	H8	132.683	H6	C1	H7	110.047

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

using model chemistry: HF/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	-0.327
2	N	-0.429
3	N	-0.429
4	C	-0.386
5	C	-0.386
6	H	0.377
7	H	0.377
8	H	0.602
9	H	0.602

<r²>	76.358
(<r²>)^1/2	8.738

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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