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	hartrees
Energy at 0K	-222.941075
Energy at 298.15K	-222.946587
HF Energy	-222.941075
Nuclear repulsion energy	162.838815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3099	7.79
2	A₁	3235	2955	28.14
3	A₁	1725	1576	8.52
4	A₁	1470	1343	19.45
5	A₁	1351	1234	1.83
6	A₁	1299	1187	11.03
7	A₁	1020	932	1.85
8	A₁	883	807	8.09
9	A₂	1141	1042	0.00
10	A₂	843	770	0.00
11	A₂	526	481	0.00
12	B₁	3331	3043	14.99
13	B₁	1003	916	3.86
14	B₁	777	710	6.95
15	B₁	278	254	34.09
16	B₂	3374	3083	0.15
17	B₂	1765	1612	1.05
18	B₂	1309	1196	1.62
19	B₂	1221	1115	10.92
20	B₂	1058	966	7.66
21	B₂	914	835	70.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.256
N2	0.000	1.000	0.285
N3	0.000	-1.000	0.285
C4	0.000	0.740	-0.980
C5	0.000	-0.740	-0.980
H6	-0.921	0.000	1.889
H7	0.921	0.000	1.889
H8	0.000	1.517	-1.769
H9	0.000	-1.517	-1.769

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3932	1.3932	2.3555	2.3555	1.1177	1.1177	3.3835	3.3835
N2	1.3932		1.9991	1.2918	2.1516	2.1022	2.1022	2.1180	3.2483
N3	1.3932	1.9991		2.1516	1.2918	2.1022	2.1022	3.2483	2.1180
C4	2.3555	1.2918	2.1516		1.4809	3.1030	3.1030	1.1065	2.3912
C5	2.3555	2.1516	1.2918	1.4809		3.1030	3.1030	2.3912	1.1065
H6	1.1177	2.1022	2.1022	3.1030	3.1030		1.8422	4.0652	4.0652
H7	1.1177	2.1022	2.1022	3.1030	3.1030	1.8422		4.0652	4.0652
H8	3.3835	2.1180	3.2483	1.1065	2.3912	4.0652	4.0652		3.0341
H9	3.3835	3.2483	2.1180	2.3912	1.1065	4.0652	4.0652	3.0341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.586	C1	N3	C5	122.586
N2	C1	N3	91.688	N2	C1	H6	113.239
N2	C1	H7	113.239	N2	C4	C5	101.570
N2	C4	H8	123.856	N3	C1	H6	113.239
N3	C1	H7	113.239	N3	C5	C4	101.570
N3	C5	H9	123.856	C4	C5	H9	134.574
C5	C4	H8	134.574	H6	C1	H7	111.001

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

using model chemistry: PBEPBE/STO-3G

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	-0.024
2	N	-0.238
3	N	-0.238
4	C	-0.004
5	C	-0.004
6	H	0.148
7	H	0.148
8	H	0.106
9	H	0.106

<r²>	78.837
(<r²>)^1/2	8.879

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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