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	hartrees
Energy at 0K	-225.568463
Energy at 298.15K	-225.574320
HF Energy	-224.829552
Nuclear repulsion energy	162.728408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3724	3724
2	A'	3361	3361
3	A'	3343	3343
4	A'	3335	3335
5	A'	1560	1560
6	A'	1525	1525
7	A'	1487	1487
8	A'	1394	1394
9	A'	1297	1297
10	A'	1192	1192
11	A'	1169	1169
12	A'	1122	1122
13	A'	1097	1097
14	A'	938	938
15	A'	899	899
16	A"	808	808
17	A"	761	761
18	A"	686	686
19	A"	666	666
20	A"	615	615
21	A"	476	476

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.094	0.285
C3	1.121	0.307
N4	-0.741	-0.994
C5	0.637	-0.986
H6	-0.012	2.114
H7	-2.103	0.663
H8	2.118	0.712
H9	1.203	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3677	1.3768	2.2272	2.1867	1.0083	2.1489	2.1540	3.2398
C2	1.3677		2.2152	1.3273	2.1477	2.1249	1.0771	3.2400	3.1718
C3	1.3768	2.2152		2.2716	1.3802	2.1334	3.2434	1.0760	2.2105
N4	2.2272	1.3273	2.2716		1.3782	3.1927	2.1449	3.3294	2.1454
C5	2.1867	2.1477	1.3802	1.3782		3.1673	3.1977	2.2529	1.0769
H6	1.0083	2.1249	2.1334	3.1927	3.1673		2.5447	2.5501	4.1962
H7	2.1489	1.0771	3.2434	2.1449	3.1977	2.5447		4.2207	4.1841
H8	2.1540	3.2400	1.0760	3.3294	2.2529	2.5501	4.2207		2.7699
H9	3.2398	3.1718	2.2105	2.1454	1.0769	4.1962	4.1841	2.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.455	N1	C2	H7	122.590
N1	C3	C5	104.962	N1	C3	H8	122.376
C2	N1	C3	107.635	C2	N1	H6	126.172
C2	N4	C5	105.071	C3	N1	H6	126.194
C3	C5	N4	110.877	C3	C5	H9	127.786
N4	C2	H7	125.955	N4	C5	H9	121.337
C5	C3	H8	132.662

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

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

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	-0.470
2	C	0.148
3	C	-0.098
4	N	-0.378
5	C	-0.083
6	H	0.350
7	H	0.175
8	H	0.188
9	H	0.167

<r²>	80.617
(<r²>)^1/2	8.979

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

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

States and conformations

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