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	hartrees
Energy at 0K	-226.043935
Energy at 298.15K	-226.049968
HF Energy	-226.043935
Nuclear repulsion energy	167.372744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3111	15.98
2	A₁	3082	2952	0.01
3	A₁	1748	1674	19.36
4	A₁	1419	1359	0.04
5	A₁	1384	1325	26.09
6	A₁	1267	1213	5.06
7	A₁	1047	1003	1.52
8	A₁	937	897	12.85
9	A₂	1146	1097	0.00
10	A₂	942	902	0.00
11	A₂	553	529	0.00
12	B₁	3124	2992	0.33
13	B₁	1006	963	17.63
14	B₁	835	799	2.25
15	B₁	374	358	37.05
16	B₂	3232	3095	8.75
17	B₂	1817	1740	0.00
18	B₂	1399	1340	32.14
19	B₂	1242	1190	0.76
20	B₂	1090	1044	26.44
21	B₂	927	887	76.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.940
C5	0.000	-0.725	-0.940
H6	-0.890	0.000	1.828
H7	0.890	0.000	1.828
H8	0.000	1.467	-1.726
H9	0.000	-1.467	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3520	1.3520	2.2532	2.2532	1.0934	1.0934	3.2672	3.2672
N2	1.3520		1.9926	1.2495	2.1092	2.0455	2.0455	2.0599	3.1765
N3	1.3520	1.9926		2.1092	1.2495	2.0455	2.0455	3.1765	2.0599
C4	2.2532	1.2495	2.1092		1.4493	2.9969	2.9969	1.0811	2.3284
C5	2.2532	2.1092	1.2495	1.4493		2.9969	2.9969	2.3284	1.0811
H6	1.0934	2.0455	2.0455	2.9969	2.9969		1.7804	3.9468	3.9468
H7	1.0934	2.0455	2.0455	2.9969	2.9969	1.7804		3.9468	3.9468
H8	3.2672	2.0599	3.1765	1.0811	2.3284	3.9468	3.9468		2.9344
H9	3.2672	3.1765	2.0599	2.3284	1.0811	3.9468	3.9468	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.973	C1	N3	C5	119.973
N2	C1	N3	94.938	N2	C1	H6	113.112
N2	C1	H7	113.112	N2	C4	C5	102.557
N2	C4	H8	124.063	N3	C1	H6	113.112
N3	C1	H7	113.112	N3	C5	C4	102.557
N3	C5	H9	124.063	C4	C5	H9	133.380
C5	C4	H8	133.380	H6	C1	H7	109.003

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.135
2	N	-0.164
3	N	-0.164
4	C	-0.089
5	C	-0.089
6	H	0.177
7	H	0.177
8	H	0.142
9	H	0.142

<r²>	76.289
(<r²>)^1/2	8.734

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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