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	hartrees
Energy at 0K	-225.949088
Energy at 298.15K	-225.955017
HF Energy	-225.949088
Nuclear repulsion energy	161.146739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3098	15.41
2	A'	3237	3079	9.51
3	A'	3075	2924	1.01
4	A'	1696	1613	45.49
5	A'	1597	1519	13.25
6	A'	1425	1356	21.32
7	A'	1344	1278	27.27
8	A'	1326	1261	5.76
9	A'	1279	1217	6.70
10	A'	1068	1016	53.09
11	A'	1031	980	19.15
12	A'	962	915	2.85
13	A'	895	851	2.91
14	A'	888	845	13.92
15	A"	3114	2961	0.92
16	A"	1173	1116	0.23
17	A"	1011	962	10.78
18	A"	969	922	0.82
19	A"	757	720	5.96
20	A"	572	544	22.35
21	A"	369	351	8.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.361	0.000
C2	0.000	1.128	0.000
N3	1.117	0.499	0.000
C4	0.729	-0.896	0.000
C5	-0.765	-0.851	0.000
H6	-0.069	2.212	0.000
H7	1.138	-1.412	0.880
H8	1.138	-1.412	-0.880
H9	-1.436	-1.705	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4208	2.3170	2.2989	1.2863	2.1667	3.0599	3.0599	2.0807
C2	1.4208		1.2817	2.1510	2.1215	1.0860	2.9187	2.9187	3.1769
N3	2.3170	1.2817		1.4478	2.3157	2.0834	2.1038	2.1038	3.3734
C4	2.2989	2.1510	1.4478		1.4943	3.2084	1.0989	1.0989	2.3117
C5	1.2863	2.1215	2.3157	1.4943		3.1405	2.1697	2.1697	1.0871
H6	2.1667	1.0860	2.0834	3.2084	3.1405		3.9193	3.9193	4.1491
H7	3.0599	2.9187	2.1038	1.0989	2.1697	3.9193		1.7597	2.7360
H8	3.0599	2.9187	2.1038	1.0989	2.1697	3.9193	1.7597		2.7360
H9	2.0807	3.1769	3.3734	2.3117	1.0871	4.1491	2.7360	2.7360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.947	N1	C2	H6	119.003
N1	C5	C4	111.314	N1	C5	H9	122.257
C2	N1	C5	103.078	C2	N3	C4	103.840
N3	C2	H6	123.050	N3	C4	C5	103.821
N3	C4	H7	110.654	N3	C4	H8	110.654
C4	C5	H9	126.429	C5	C4	H7	112.702
C5	C4	H8	112.702	H7	C4	H8	106.394

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: HSEh1PBE/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	-0.378
2	C	0.154
3	N	-0.365
4	C	-0.285
5	C	0.045
6	H	0.191
7	H	0.224
8	H	0.224
9	H	0.191

	x	y	z	Total
	0.029	-2.109	0.000	2.109
CHELPG
AIM
ESP

<r²>	80.939
(<r²>)^1/2	8.997

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)