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	hartrees
Energy at 0K	-225.709161
Energy at 298.15K	-225.715214
HF Energy	-225.547109
Nuclear repulsion energy	165.190410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3308	9.42
2	A₁	3120	3120	0.79
3	A₁	1672	1672	26.28
4	A₁	1481	1481	18.71
5	A₁	1386	1386	2.46
6	A₁	1260	1260	7.72
7	A₁	1044	1044	8.01
8	A₁	940	940	8.32
9	A₂	1171	1171	0.00
10	A₂	894	894	0.00
11	A₂	561	561	0.00
12	B₁	3169	3169	0.10
13	B₁	1058	1058	16.14
14	B₁	831	831	11.37
15	B₁	389	389	51.38
16	B₂	3292	3292	7.92
17	B₂	1727	1727	0.23
18	B₂	1362	1362	11.68
19	B₂	1282	1282	3.15
20	B₂	1084	1084	37.19
21	B₂	963	963	78.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.224
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.735	-0.962
C5	0.000	-0.735	-0.962
H6	-0.893	0.000	1.852
H7	0.893	0.000	1.852
H8	0.000	1.478	-1.743
H9	0.000	-1.478	-1.743

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3705	1.3705	2.3056	2.3056	1.0921	1.0921	3.3148	3.3148
N2	1.3705		1.9963	1.2736	2.1347	2.0620	2.0620	2.0839	3.2006
N3	1.3705	1.9963		2.1347	1.2736	2.0620	2.0620	3.2006	2.0839
C4	2.3056	1.2736	2.1347		1.4701	3.0423	3.0423	1.0785	2.3472
C5	2.3056	2.1347	1.2736	1.4701		3.0423	3.0423	2.3472	1.0785
H6	1.0921	2.0620	2.0620	3.0423	3.0423		1.7863	3.9888	3.9888
H7	1.0921	2.0620	2.0620	3.0423	3.0423	1.7863		3.9888	3.9888
H8	3.3148	2.0839	3.2006	1.0785	2.3472	3.9888	3.9888		2.9563
H9	3.3148	3.2006	2.0839	2.3472	1.0785	3.9888	3.9888	2.9563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.335	C1	N3	C5	121.335
N2	C1	N3	93.487	N2	C1	H6	113.227
N2	C1	H7	113.227	N2	C4	C5	101.922
N2	C4	H8	124.529	N3	C1	H6	113.227
N3	C1	H7	113.227	N3	C5	C4	101.922
N3	C5	H9	124.529	C4	C5	H9	133.550
C5	C4	H8	133.550	H6	C1	H7	109.729

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: B2PLYP/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	C	-0.066
2	N	-0.380
3	N	-0.380
4	C	-0.003
5	C	-0.003
6	H	0.234
7	H	0.234
8	H	0.181
9	H	0.181

<r²>	78.557
(<r²>)^1/2	8.863

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)