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	hartrees
Energy at 0K	-225.912192
Energy at 298.15K	-225.918232
HF Energy	-225.912192
Nuclear repulsion energy	167.220365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3104	14.40
2	A₁	3076	2951	0.21
3	A₁	1733	1663	17.68
4	A₁	1419	1362	0.17
5	A₁	1380	1324	33.10
6	A₁	1267	1216	7.10
7	A₁	1047	1005	1.58
8	A₁	940	902	13.74
9	A₂	1142	1095	0.00
10	A₂	933	895	0.00
11	A₂	553	531	0.00
12	B₁	3114	2988	0.47
13	B₁	1003	962	22.15
14	B₁	832	799	5.05
15	B₁	375	360	39.63
16	B₂	3219	3088	6.45
17	B₂	1804	1731	0.53
18	B₂	1400	1343	38.57
19	B₂	1234	1184	0.71
20	B₂	1087	1043	30.64
21	B₂	937	899	78.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.892	0.000	1.830
H7	0.892	0.000	1.830
H8	0.000	1.471	-1.727
H9	0.000	-1.471	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3522	1.3522	2.2557	2.2557	1.0951	1.0951	3.2710	3.2710
N2	1.3522		1.9926	1.2516	2.1108	2.0467	2.0467	2.0626	3.1808
N3	1.3522	1.9926		2.1108	1.2516	2.0467	2.0467	3.1808	2.0626
C4	2.2557	1.2516	2.1108		1.4499	3.0001	3.0001	1.0835	2.3324
C5	2.2557	2.1108	1.2516	1.4499		3.0001	3.0001	2.3324	1.0835
H6	1.0951	2.0467	2.0467	3.0001	3.0001		1.7842	3.9509	3.9509
H7	1.0951	2.0467	2.0467	3.0001	3.0001	1.7842		3.9509	3.9509
H8	3.2710	2.0626	3.1808	1.0835	2.3324	3.9509	3.9509		2.9426
H9	3.2710	3.1808	2.0626	2.3324	1.0835	3.9509	3.9509	2.9426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.017	C1	N3	C5	120.017
N2	C1	N3	94.919	N2	C1	H6	113.086
N2	C1	H7	113.086	N2	C4	C5	102.523
N2	C4	H8	123.935	N3	C1	H6	113.086
N3	C1	H7	113.086	N3	C5	C4	102.523
N3	C5	H9	123.935	C4	C5	H9	133.542
C5	C4	H8	133.542	H6	C1	H7	109.107

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

using model chemistry: PBE1PBE/6-311G**

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	0.024
2	N	-0.301
3	N	-0.301
4	C	-0.010
5	C	-0.010
6	H	0.176
7	H	0.176
8	H	0.123
9	H	0.123

<r²>	76.688
(<r²>)^1/2	8.757

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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