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	hartrees
Energy at 0K	-226.025733
Energy at 298.15K
HF Energy	-226.025733
Nuclear repulsion energy	162.720272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	873	865	8.07
2	A'	915	908	1.45
3	A'	1049	1040	28.05
4	A'	1069	1060	23.15
5	A'	1114	1105	3.58
6	A'	1147	1137	3.46
7	A'	1241	1231	0.35
8	A'	1330	1319	5.57
9	A'	1389	1378	11.68
10	A'	1457	1445	17.05
11	A'	1506	1494	8.78
12	A'	3170	3144	4.01
13	A'	3174	3148	0.83
14	A'	3200	3174	1.38
15	A'	3567	3537	38.76
16	A"	524	519	80.51
17	A"	630	624	12.23
18	A"	664	658	2.52
19	A"	702	696	34.43
20	A"	774	768	42.25
21	A"	836	829	5.39

Atom	x (Å)	y (Å)
N1	-0.742	-0.989
H2	-0.007	2.120
C3	1.121	0.302
H4	2.124	0.712
C5	0.637	-0.987
H6	1.204	-1.912
H7	-2.110	0.666
C8	-1.094	0.284
N9	0.000	1.106

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1946	2.2663	3.3326	1.3785	2.1537	2.1475	1.3202	2.2226
H2	3.1946		2.1393	2.5542	3.1724	4.2098	2.5567	2.1340	1.0138
C3	2.2663	2.1393		1.0838	1.3764	2.2155	3.2513	2.2146	1.3796
H4	3.3326	2.5542	1.0838		2.2576	2.7804	4.2344	3.2463	2.1605
C5	1.3785	3.1724	1.3764	2.2576		1.0856	3.2056	2.1464	2.1874
H6	2.1537	4.2098	2.2155	2.7804	1.0856		4.1988	3.1780	3.2495
H7	2.1475	2.5567	3.2513	4.2344	3.2056	4.1988		1.0860	2.1553
C8	1.3202	2.1340	2.2146	3.2463	2.1464	3.1780	1.0860		1.3686
N9	2.2226	1.0138	1.3796	2.1605	2.1874	3.2495	2.1553	1.3686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.846	N1	C2	H7	42.047
N1	C3	C5	34.680	N1	C3	H8	34.245
C2	N1	C3	41.974	C2	N1	H6	102.076
C2	N4	C5	82.241	C3	N1	H6	60.102
C3	C5	N4	20.619	C3	C5	H9	37.519
N4	C2	H7	111.893	N4	C5	H9	58.138
C5	C3	H8	68.925

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.917
2	H	0.142
3	C	0.172
4	H	0.147
5	C	0.208
6	H	0.138
7	H	0.146
8	C	0.707
9	N	-0.741

	x	y	z	Total
	1.125	3.510	0.000	3.686
CHELPG
AIM
ESP

	x	y	z
x	8.831	-0.027	0.000
y	-0.027	8.443	0.000
z	0.000	0.000	5.111

<r²>	80.587
(<r²>)^1/2	8.977

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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