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	hartrees
Energy at 0K	-226.033000
Energy at 298.15K	-226.039006
HF Energy	-226.033000
Nuclear repulsion energy	166.841950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3109	17.53
2	A₁	3081	2947	0.03
3	A₁	1738	1663	19.15
4	A₁	1433	1370	3.88
5	A₁	1404	1343	19.89
6	A₁	1272	1217	6.20
7	A₁	1048	1003	1.99
8	A₁	937	897	12.60
9	A₂	1154	1104	0.00
10	A₂	920	880	0.00
11	A₂	549	525	0.00
12	B₁	3121	2986	0.00
13	B₁	1013	969	16.78
14	B₁	827	791	4.41
15	B₁	372	356	41.34
16	B₂	3234	3094	11.97
17	B₂	1808	1729	0.12
18	B₂	1406	1345	33.12
19	B₂	1250	1196	1.11
20	B₂	1095	1047	31.30
21	B₂	928	888	77.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.726	-0.945
C5	0.000	-0.726	-0.945
H6	-0.894	0.000	1.835
H7	0.894	0.000	1.835
H8	0.000	1.474	-1.731
H9	0.000	-1.474	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3546	1.3546	2.2635	2.2635	1.0970	1.0970	3.2802	3.2802
N2	1.3546		1.9932	1.2560	2.1147	2.0507	2.0507	2.0687	3.1870
N3	1.3546	1.9932		2.1147	1.2560	2.0507	2.0507	3.1870	2.0687
C4	2.2635	1.2560	2.1147		1.4522	3.0091	3.0091	1.0854	2.3367
C5	2.2635	2.1147	1.2560	1.4522		3.0091	3.0091	2.3367	1.0854
H6	1.0970	2.0507	2.0507	3.0091	3.0091		1.7875	3.9612	3.9612
H7	1.0970	2.0507	2.0507	3.0091	3.0091	1.7875		3.9612	3.9612
H8	3.2802	2.0687	3.1870	1.0854	2.3367	3.9612	3.9612		2.9487
H9	3.2802	3.1870	2.0687	2.3367	1.0854	3.9612	3.9612	2.9487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.194	C1	N3	C5	120.194
N2	C1	N3	94.737	N2	C1	H6	113.125
N2	C1	H7	113.125	N2	C4	C5	102.437
N2	C4	H8	123.980	N3	C1	H6	113.125
N3	C1	H7	113.125	N3	C5	C4	102.437
N3	C5	H9	123.980	C4	C5	H9	133.583
C5	C4	H8	133.583	H6	C1	H7	109.115

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

using model chemistry: B3PW91/6-31G*

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	-0.092
2	N	-0.359
3	N	-0.359
4	C	-0.014
5	C	-0.014
6	H	0.235
7	H	0.235
8	H	0.184
9	H	0.184

<r²>	76.765
(<r²>)^1/2	8.762

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

using model chemistry: B3PW91/6-31G*

States and conformations

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