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	hartrees
Energy at 0K	-225.557264
Energy at 298.15K	-225.563221
HF Energy	-224.831997
Nuclear repulsion energy	162.139445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3680	3680
2	A'	3324	3324
3	A'	3300	3300
4	A'	3294	3294
5	A'	1543	1543
6	A'	1520	1520
7	A'	1486	1486
8	A'	1378	1378
9	A'	1271	1271
10	A'	1197	1197
11	A'	1148	1148
12	A'	1102	1102
13	A'	1082	1082
14	A'	931	931
15	A'	894	894
16	A"	843	843
17	A"	787	787
18	A"	713	713
19	A"	684	684
20	A"	648	648
21	A"	528	528

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.093	0.284
C3	1.124	0.312
N4	-0.745	-1.001
C5	0.635	-0.989
H6	-0.014	2.123
H7	-2.113	0.669
H8	2.131	0.724
H9	1.212	-1.914

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3700	1.3780	2.2380	2.1927	1.0142	2.1579	2.1654	3.2571
C2	1.3700		2.2174	1.3314	2.1468	2.1329	1.0897	3.2541	3.1851
C3	1.3780	2.2174		2.2837	1.3899	2.1392	3.2561	1.0881	2.2275
N4	2.2380	1.3314	2.2837		1.3799	3.2088	2.1591	3.3533	2.1591
C5	2.1927	2.1468	1.3899	1.3799		3.1797	3.2096	2.2743	1.0898
H6	1.0142	2.1329	2.1392	3.2088	3.1797		2.5531	2.5610	4.2193
H7	2.1579	1.0897	3.2561	2.1591	3.2096	2.5531		4.2437	4.2102
H8	2.1654	3.2541	1.0881	3.3533	2.2743	2.5610	4.2437		2.7933
H9	3.2571	3.1851	2.2275	2.1591	1.0898	4.2193	4.2102	2.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.870	N1	C2	H7	122.223
N1	C3	C5	104.778	N1	C3	H8	122.381
C2	N1	C3	107.586	C2	N1	H6	126.263
C2	N4	C5	104.694	C3	N1	H6	126.150
C3	C5	N4	111.072	C3	C5	H9	127.457
N4	C2	H7	125.907	N4	C5	H9	121.471
C5	C3	H8	132.842

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

using model chemistry: ROMP2/cc-pVDZ

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	-0.243
2	C	0.245
3	C	0.028
4	N	-0.353
5	C	0.044
6	H	0.133
7	H	0.059
8	H	0.052
9	H	0.035

<r²>	80.701
(<r²>)^1/2	8.983

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

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