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	hartrees
Energy at 0K	-225.552517
Energy at 298.15K	-225.558454
HF Energy	-224.821313
Nuclear repulsion energy	162.974520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3740	3740
2	A'	3368	3368
3	A'	3342	3342
4	A'	3338	3338
5	A'	1574	1574
6	A'	1542	1542
7	A'	1503	1503
8	A'	1404	1404
9	A'	1304	1304
10	A'	1200	1200
11	A'	1176	1176
12	A'	1129	1129
13	A'	1105	1105
14	A'	942	942
15	A'	902	902
16	A"	828	828
17	A"	777	777
18	A"	700	700
19	A"	684	684
20	A"	638	638
21	A"	528	528

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.091	0.283
C3	1.120	0.307
N4	-0.741	-0.994
C5	0.635	-0.983
H6	-0.012	2.111
H7	-2.099	0.664
H8	2.115	0.713
H9	1.203	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3656	1.3747	2.2256	2.1818	1.0067	2.1448	2.1510	3.2343
C2	1.3656		2.2112	1.3248	2.1412	2.1226	1.0771	3.2352	3.1657
C3	1.3747	2.2112		2.2705	1.3777	2.1297	3.2385	1.0752	2.2063
N4	2.2256	1.3248	2.2705		1.3765	3.1897	2.1431	3.3277	2.1438
C5	2.1818	2.1412	1.3777	1.3765		3.1609	3.1919	2.2509	1.0768
H6	1.0067	2.1226	2.1297	3.1897	3.1609		2.5399	2.5453	4.1889
H7	2.1448	1.0771	3.2385	2.1431	3.1919	2.5399		4.2145	4.1791
H8	2.1510	3.2352	1.0752	3.3277	2.2509	2.5453	4.2145		2.7659
H9	3.2343	3.1657	2.2063	2.1438	1.0768	4.1889	4.1791	2.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.622	N1	C2	H7	122.369
N1	C3	C5	104.875	N1	C3	H8	122.332
C2	N1	C3	107.587	C2	N1	H6	126.276
C2	N4	C5	104.858	C3	N1	H6	126.137
C3	C5	N4	111.058	C3	C5	H9	127.603
N4	C2	H7	126.009	N4	C5	H9	121.338
C5	C3	H8	132.792

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: ROMP2/6-31G**

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	N	-0.639
2	C	0.318
3	C	0.032
4	N	-0.531
5	C	0.010
6	H	0.325
7	H	0.166
8	H	0.170
9	H	0.148

<r²>	79.912
(<r²>)^1/2	8.939

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: ROMP2/6-31G**

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)